Materials Data on H3CSN(ClO)2 by Materials Project

doi:10.17188/1268554

Title: Materials Data on H3CSN(ClO)2 by Materials Project

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Abstract

CNH3S(OCl)2 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four n,n-dichloromethanesulfonamide molecules. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to one S2- and two equivalent Cl1- atoms. The N–S bond length is 1.79 Å. Both N–Cl bond lengths are 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1+, and two equivalent O2- atoms. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one N1+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-558736

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; H3CSN(ClO)2; C-Cl-H-N-O-S

OSTI Identifier:: 1268554

DOI:: https://doi.org/10.17188/1268554

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                    The Materials Project. Materials Data on H3CSN(ClO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268554.

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                    The Materials Project. Materials Data on H3CSN(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268554

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                    The Materials Project. 2020.  
"Materials Data on H3CSN(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268554.  https://www.osti.gov/servlets/purl/1268554. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1268554,

  title        = {Materials Data on H3CSN(ClO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CNH3S(OCl)2 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four n,n-dichloromethanesulfonamide molecules. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to one S2- and two equivalent Cl1- atoms. The N–S bond length is 1.79 Å. Both N–Cl bond lengths are 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1+, and two equivalent O2- atoms. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one N1+ atom.},

  doi          = {10.17188/1268554},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268554

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