Crystallography Open Database

Information card for entry 4511766

Preview

Coordinates	4511766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N6 O4 S
Calculated formula	C20 H22 N6 O4 S
SMILES	S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1.O=C1N(C)c2c(n(cn2)C)C(=O)N1C
Title of publication	Preparation and Solid-State Characterization of Dapsone Drug‒Drug Co-Crystals
Authors of publication	Jiang, Linglei; Huang, Ying; Zhang, Qi; He, Hongyan; Xu, Yun; Mei, Xuefeng
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4562
a	8.5613 ± 0.0006 Å
b	15.6676 ± 0.0009 Å
c	32.2872 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4330.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0848
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1747
Weighted residual factors for all reflections included in the refinement	0.1923
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511766.cif
122869	2014-09-06	cif/ Updating files of 4511765, 4511766, 4511767, 4511768, 4511769, 4511770 Original log message: Adding full bibliography for 4511765--4511770.cif.	4511766.cif
122239	2014-08-20	cif/ Adding structures of 4511766 via cif-deposit CGI script.	4511766.cif