Crystallography Open Database

Information card for entry 4125869

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Structure parameters

Common name	(ONO^Cat^)ReO(μ-O)2ReO(ONO^Cat^)
Chemical name	Di-μ-oxo-bis(bis(3,5-di-tert-butyl-2-phenoxo)amido)- dioxodirhenium(VII)
Formula	C56 H80 N2 O8 Re2
Calculated formula	C56 H80 N2 O8 Re2
SMILES	N12[Re]3(=O)(Oc4c1cc(cc4C(C)(C)C)C(C)(C)C)(Oc1c2cc(cc1C(C)(C)C)C(C)(C)C)O[Re]12(N(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)(=O)O3
Title of publication	The Metal or the Ligand? The Preferred Locus for Redox Changes in Oxygen Atom Transfer Reactions of Rhenium Amidodiphenoxides.
Authors of publication	Hoffman, Justin M.; Oliver, Allen G.; Brown, Seth N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.1539 ± 0.001 Å
b	11.2274 ± 0.0011 Å
c	13.3373 ± 0.0013 Å
α	76.2764 ± 0.0013°
β	83.2527 ± 0.0013°
γ	69.4931 ± 0.0013°
Cell volume	1382.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125869.cif
194301	2017-03-17	cif/ Adding structures of 4125869 via cif-deposit CGI script.	4125869.cif