Crystallography Open Database

Information card for entry 4502001

4502000 << 4502001 >> 4502002

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Structure parameters

Formula	C13 H12 F N O2 S
Calculated formula	C13 H12 F N O2 S
SMILES	S(=O)(=O)(Nc1cc(F)ccc1)c1ccc(C)cc1
Title of publication	Polymorphism in Secondary Benzene Sulfonamides
Authors of publication	Sanphui, Palash; Sarma, Bipul; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4550
a	9.485 ± 0.005 Å
b	13.752 ± 0.008 Å
c	9.822 ± 0.006 Å
α	90°
β	90.881 ± 0.01°
γ	90°
Cell volume	1281 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0574
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4502001.cif
179551	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/20.	4502001.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502001.cif
36198	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502001 via cif-deposit CGI script.	4502001.cif