Crystallography Open Database

Information card for entry 4331602

Preview

Coordinates	4331602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H34 Cl F6 N4 O7 P2 Rh S2
Calculated formula	C41 H34 Cl F6 N4 O7 P2 Rh S2
SMILES	FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].[O]#C[Rh]1(Cl)[P](c2n(cc[n+]2c2cccc(n3c([n+](cc3)C)[P]1(c1ccccc1)c1ccccc1)c2)C)(c1ccccc1)c1ccccc1
Title of publication	P(CH)P Pincer Rhodium(I) Complexes: The Key Role of Electron-Poor Imidazoliophosphine Extremities
Authors of publication	Cécile Barthes; Christine Lepetit; Yves Canac; Carine Duhayon; Davit Zargarian; Remi Chauvin
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	48 - 58
a	12.7519 ± 0.0012 Å
b	13.7106 ± 0.0013 Å
c	13.8297 ± 0.0013 Å
α	77.39 ± 0.004°
β	79.713 ± 0.004°
γ	68.869 ± 0.004°
Cell volume	2187.7 ± 0.4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for all reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0315
Weighted residual factors for all reflections included in the refinement	0.0306
Goodness-of-fit parameter for all reflections included in the refinement	1.1104
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331602.cif
97736	2014-01-29	cif/ Adding structures of 4331602 via cif-deposit CGI script.	4331602.cif