Crystallography Open Database

Information card for entry 4327176

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Structure parameters

Formula	C25 H18 As F3 N2 O5 S3
Calculated formula	C25 H18 As F3 N2 O5 S3
SMILES	[As]1=[N+](c2c(N1c1ccc(OC)cc1)c1c(scc1)c1sccc21)c1ccc(OC)cc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Group 15 Pnictenium Cations Supported by a Conjugated Bithiophene Backbone
Authors of publication	Jacquelyn T. Price; Melanie Lui; Nathan D. Jones; Paul J. Ragogna
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	12810 - 12817
a	10.342 ± 0.002 Å
b	10.994 ± 0.002 Å
c	12.477 ± 0.003 Å
α	90°
β	111.88 ± 0.03°
γ	90°
Cell volume	1316.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4327176.cif
179374	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/71.	4327176.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4327176.cif
49955	2012-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4327176 via cif-deposit CGI script.	4327176.cif