Crystallography Open Database

Information card for entry 8000123

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Structure parameters

Formula	C37 H30 Cl4 N2 O4 P Re
Calculated formula	C37 H30 Cl4 N2 O4 P Re
SMILES	[Re]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(=O)(Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3O1)[n]1c(ccc3cccc(N2)c13)C.O=C(C)C
Title of publication	Oxygen Atom Transfer Catalytic Property of Oxorhenium(V) Complex with 2-Methylquinolin-8-ylamide and Tetrachlorocatecholate
Authors of publication	Ohashi, Tetuya; Miyashita, Yoshitaro; Fujisawa, Kiyoshi; Okamoto, Ken-ichi
Journal of publication	Chemistry Letters
Year of publication	2006
Journal volume	35
Journal issue	6
Pages of publication	664
a	9.244 ± 0.003 Å
b	11.851 ± 0.003 Å
c	17.204 ± 0.005 Å
α	77.653 ± 0.005°
β	84.442 ± 0.008°
γ	84.711 ± 0.007°
Cell volume	1827.5 ± 0.9 Å³
Cell temperature	293.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000123.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000123.cif
94271	2014-01-22	cif/ Adding structures of 8000123 via cif-deposit CGI script.	8000123.cif