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Title: ROY Revisited, Again: The Eighth Solved Structure

Abstract

X-ray powder diffraction and crystal structure prediction algorithms are used in synergy to establish the crystal structure of the eighth polymorph of ROY, form R05.

Authors:
 [1];  [1];  [2];  [3];  [4];  [5];  [1];  [6];  [2]
+ Show Author Affiliations
  1. New York Univ. (NYU), NY (United States). Dept. of Chemistry and Molecular Design Inst.
  2. Univ. of Nevada, Las Vegas, NV (United States). High Pressure Science and Engineering Center (HiPSEC), and Dept. of Physics and Astronomy
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS), X-ray Science Division
  4. Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II), Photon Sciences Division
  5. New York Univ. (NYU), NY (United States). Dept. of Chemistry and Molecular Design Inst.; Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology
  6. New York Univ. (NYU), NY (United States). Dept. of Chemistry and Molecular Design Inst.; Waseda Univ., Shinjuku (Japan). Dept. of Advanced Science and Engineering
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Institutes of Health (NIH); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1436447
Alternate Identifier(s):
OSTI ID: 1461212; OSTI ID: 1487030
Report Number(s):
BNL-203633-2018-JAAM
Journal ID: ISSN 1359-6640; FDISE6
Grant/Contract Number:  
SC0012704; NA0001982; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Faraday Discussions
Additional Journal Information:
Journal Volume: 211; Journal ID: ISSN 1359-6640
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Tan, Melissa, Shtukenberg, Alexander G., Zhu, Shengcai, Xu, Wenqian, Dooryhee, Eric, Nichols, Shane M., Ward, Michael David, Kahr, Bart, and Zhu, Qiang. ROY Revisited, Again: The Eighth Solved Structure. United States: N. p., 2018. Web. doi:10.1039/C8FD00039E.
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Tan, Melissa, Shtukenberg, Alexander G., Zhu, Shengcai, Xu, Wenqian, Dooryhee, Eric, Nichols, Shane M., Ward, Michael David, Kahr, Bart, & Zhu, Qiang. ROY Revisited, Again: The Eighth Solved Structure. United States. https://doi.org/10.1039/C8FD00039E
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Tan, Melissa, Shtukenberg, Alexander G., Zhu, Shengcai, Xu, Wenqian, Dooryhee, Eric, Nichols, Shane M., Ward, Michael David, Kahr, Bart, and Zhu, Qiang. Mon . "ROY Revisited, Again: The Eighth Solved Structure". United States. https://doi.org/10.1039/C8FD00039E. https://www.osti.gov/servlets/purl/1436447.
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@article{osti_1436447,
title = {ROY Revisited, Again: The Eighth Solved Structure},
author = {Tan, Melissa and Shtukenberg, Alexander G. and Zhu, Shengcai and Xu, Wenqian and Dooryhee, Eric and Nichols, Shane M. and Ward, Michael David and Kahr, Bart and Zhu, Qiang},
abstractNote = {X-ray powder diffraction and crystal structure prediction algorithms are used in synergy to establish the crystal structure of the eighth polymorph of ROY, form R05.},
doi = {10.1039/C8FD00039E},
journal = {Faraday Discussions},
number = ,
volume = 211,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/C8FD00039E
Copyright Statement
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Citation Metrics:
Cited by: 42 works
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Figures / Tables:

Fig. 1 Fig. 1: ROY molecule (left). The torsion angles are indicated by θthio and θphen. Optical micrograph of spherulites of three ROY phases (YN, ON, R05) grown from the melt viewed with polarized light microscope (right).
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    Works referencing / citing this record:

    Accuracy and reproducibility in crystal structure prediction: the curious case of ROY
    journal, January 2019

    • Nyman, Jonas; Yu, Lian; Reutzel-Edens, Susan M.
    • CrystEngComm, Vol. 21, Issue 13
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    ROY confined in hydrogen-bonded frameworks: coercing conformation of a chromophore
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    • Materials Chemistry Frontiers, Vol. 4, Issue 8
    • DOI: 10.1039/d0qm00200c
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