Crystallography Open Database

Information card for entry 4347792

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Structure parameters

Formula	C36 H36 N6 Re
Calculated formula	C36 H36 N6 Re
SMILES	c1cc(cc2[n]1[Re]13([n]4ccc(cc4c4cc(cc[n]34)C)C)([n]3ccc(cc3c3cc(cc[n]13)C)C)[n]1ccc(cc21)C)C
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	18.3091 ± 0.001 Å
b	18.3091 ± 0.001 Å
c	15.383 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	4465.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4347792.cif
232503	2019-11-23	cif/ Adding structures of 4347790, 4347791, 4347792, 4347793, 4347794, 4347795, 4347796, 4347797 via cif-deposit CGI script.	4347792.cif