Crystallography Open Database

Information card for entry 4347791

Preview

Coordinates	4347791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H57 Cl2 N3 O4 P2 Re
Calculated formula	C55 H57 Cl2 N3 O4 P2 Re
SMILES	[Re]12(Cl)([n]3ccccc3c3cccc([n]13)c1cccc[n]21)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].OC.OC.OC.OC
Title of publication	Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2'-Bipyridines and 2,2':6,2″-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study.
Authors of publication	Wang, Mei; Weyhermüller, Thomas; Bill, Eckhard; Ye, Shengfa; Wieghardt, Karl
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	10
Pages of publication	5019 - 5036
a	17.64 ± 0.002 Å
b	22.476 ± 0.002 Å
c	25.573 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10139.1 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
232503 (current)	2019-11-23	cif/ Adding structures of 4347790, 4347791, 4347792, 4347793, 4347794, 4347795, 4347796, 4347797 via cif-deposit CGI script.	4347791.cif