Crystallography Open Database

Information card for entry 4511958

4511957 << 4511958 >> 4511959

Preview

Coordinates	4511958.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Acedapsone
Formula	C16 H16 N2 O4 S
Calculated formula	C16 H16 N2 O4 S
SMILES	S(=O)(=O)(c1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1
Title of publication	Pentamorphs of Acedapsone
Authors of publication	Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5260
a	8.2728 ± 0.0008 Å
b	7.8636 ± 0.0008 Å
c	23.762 ± 0.002 Å
α	90°
β	96.295 ± 0.002°
γ	90°
Cell volume	1536.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179666 (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 4/51/19.	4511958.cif
124634	2014-10-06	cif/ Updating files of 4511958, 4511959 Original log message: Adding full bibliography for 4511958--4511959.cif.	4511958.cif
123702	2014-09-11	cif/ Adding structures of 4511958 via cif-deposit CGI script.	4511958.cif