Crystallography Open Database

Information card for entry 7216729

Preview

Coordinates	7216729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O4 S
Calculated formula	C13 H10 N2 O4 S
SMILES	S(c1ccc(N(=O)=O)cc1)Cc1ccc(N(=O)=O)cc1
Title of publication	Efficient solvent-controlled crystallization of pure polymorphs of 1-nitro-4-(4-nitrophenylmethylthio)benzene
Authors of publication	Wan, Chong-Qing; Li, Ai-Min; Al-Thabaiti, Shaeel A.; El-Mosslamy, El-Sayed H.; Mak, Thomas C. W.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	38
Pages of publication	8960
a	4.0558 ± 0.0003 Å
b	20.4472 ± 0.0016 Å
c	16.1833 ± 0.0012 Å
α	90°
β	102.878 ± 0.005°
γ	90°
Cell volume	1308.32 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216729.cif
124671	2014-10-06	cif/ Updating files of 7216727, 7216728, 7216729, 7216730, 7216731 Original log message: Adding full bibliography for 7216727--7216731.cif.	7216729.cif
117978	2014-06-23	cif/ Adding structures of 7216727, 7216728, 7216729, 7216730, 7216731 via cif-deposit CGI script.	7216729.cif