Crystallography Open Database

Information card for entry 4327178

Preview

Coordinates	4327178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H49 Cl3 F3 N2 O5 P3 Pt S3
Calculated formula	C62 H49 Cl3 F3 N2 O5 P3 Pt S3
SMILES	s1ccc2c1c1sccc1c1N(P(N(c3ccc(OC)cc3)c21)[Pt]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.S(=O)(=O)([O-])C(F)(F)F.ClC(Cl)Cl
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	19.897 ± 0.004 Å
b	11.949 ± 0.002 Å
c	25.874 ± 0.005 Å
α	90°
β	98.91 ± 0.03°
γ	90°
Cell volume	6077 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	9
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	0.0646
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179374 (current)	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.	4327178.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4327178.cif
49957	2012-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4327178 via cif-deposit CGI script.	4327178.cif