Crystal and molecular structures of 2-amino-5-(m-nitrophenyl)-1,3,4-Thiadiazole

Journal Article · Sun Jan 15 04:00:00 EST 2006 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774506010135· OSTI ID:21091512

Ishankhodzhaeva, M M ^[1]; Surazhskaya, M D ^[2]; Mukhammedov, A E ^[1]; Koz'min, P A ^[2]

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1. Uzbek National University (Uzbekistan)
2. Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry (Russian Federation)

2-Amino-5-(m-nitrophenyl)-1,3,4-thiadiazole (C{sub 8}H{sub 6}N{sub 4}O{sub 2}S) is studied using IR and {sup 1}H NMR spectroscopy and X-ray diffraction (CAD4 automated diffractometer, {lambda}MoK{sub {alpha}}, graphite monochromator, 957 unique reflections, Patterson method, R = 0.0326). The crystals are monoclinic, a = 11.832 A, b = 9.862 A, c = 8.353 A, {beta} = 110.40(3) deg., V = 913.6(3) A{sup 3}, d{sub calcd} = 1.212 g cm{sup -3}, {mu}(MoK{sub {alpha}}) = 0.253 mm{sup -1}, Z = 4, and space group P2{sub 1}/c. In the crystal, the C{sub 8}H{sub 6}N{sub 4}O{sub 2}S molecules form infinite layers parallel to the xz plane. Each layer contains aromatic rings with nitro groups that deviate from the layer plane on either side of the layer. In the packing, the aromatic rings with nitro groups of one layer fill spaces between aromatic rings with nitro groups of the adjacent layers.

• OSTI ID: 21091512
• Journal Information: Crystallography Reports, Journal Name: Crystallography Reports Journal Issue: 1 Vol. 51; ISSN CYSTE3; ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTALS
LAYERS
MOLECULAR STRUCTURE
MONOCLINIC LATTICES
NUCLEAR MAGNETIC RESONANCE
SPACE GROUPS
SPECTROSCOPY
THIADIAZOLES
X-RAY DIFFRACTION