Crystallography Open Database

Information card for entry 4107182

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Structure parameters

Formula	C17 H12 F N O2 S
Calculated formula	C17 H12 F N O2 S
SMILES	S(=O)(=O)(c1ccc(F)cc1)c1cccc(c2ncccc2)c1
Title of publication	Ruthenium-Catalyzed Meta Sulfonation of 2-Phenylpyridines
Authors of publication	Ourida Saidi; Jameel Marafie; Araminta E. W. Ledger; Po Man Liu; Mary F. Mahon; Gabriele Kociok-Köhn; Michael K. Whittlesey; Christopher G. Frost
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19298 - 19301
a	11.6399 ± 0.0004 Å
b	6.7536 ± 0.0002 Å
c	17.8463 ± 0.0007 Å
α	90°
β	92.162 ± 0.002°
γ	90°
Cell volume	1401.92 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4107182.cif
178817	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/71.	4107182.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107182.cif
54833	2012-04-29	cif/ Adding structures of 4107182 via cif-deposit CGI script.	4107182.cif