Crystallography Open Database

Information card for entry 8102301

Preview

Coordinates	8102301.cif

Structure parameters

Chemical name	cis-bis(2,5-bis(3-pyridyl)-1,3,4-thiadiazole
Formula	C48 H32 N16 S4
Calculated formula	C48 H32 N16 S4
Title of publication	Crystal structure of cis-2,5-bis(3-pyridyl)-1,3,4-thiadiazole, C12H8N4S
Authors of publication	Caoyuan Niu; Aiming Ning; Yuli Dang; Xinsheng Wan; Chunhong Kou
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	3
Pages of publication	277
a	26.367 ± 0.004 Å
b	5.7703 ± 0.0008 Å
c	7.1362 ± 0.001 Å
α	90°
β	102.884 ± 0.002°
γ	90°
Cell volume	1058.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102301.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102301.cif
13040	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102301 via cif-deposit CGI script.	8102301.cif