Crystallography Open Database

Information card for entry 4511769

Preview

Coordinates	4511769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N10 O6 S
Calculated formula	C28 H32 N10 O6 S
SMILES	S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1.O=C1N(C(=O)N(C)c2ncn(c12)C)C.O=C1N(C(=O)c2n(C)cnc2N1C)C
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	17.231 ± 0.007 Å
b	16.772 ± 0.007 Å
c	20.727 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5990 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1394
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.2028
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	4511769.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.	4511769.cif
122242	2014-08-20	cif/ Adding structures of 4511769 via cif-deposit CGI script.	4511769.cif