Crystallography Open Database

Information card for entry 7216730

Preview

Coordinates	7216730.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	13.103 ± 0.0007 Å
b	13.866 ± 0.0008 Å
c	15.6862 ± 0.001 Å
α	81.809 ± 0.004°
β	71.861 ± 0.003°
γ	79.628 ± 0.003°
Cell volume	2652.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.234
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2065
Weighted residual factors for all reflections included in the refinement	0.2894
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	7216730.cif
124671	2014-10-06	cif/ Updating files of 7216727, 7216728, 7216729, 7216730, 7216731 Original log message: Adding full bibliography for 7216727--7216731.cif.	7216730.cif
117978	2014-06-23	cif/ Adding structures of 7216727, 7216728, 7216729, 7216730, 7216731 via cif-deposit CGI script.	7216730.cif