Crystallography Open Database

Information card for entry 4088974

Preview

Coordinates	4088974.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	formate
Formula	C45 H32 F20 N6 O6 Re2
Calculated formula	C45 H32 F20 N6 O6 Re2
Title of publication	Mechanism for the Reaction of CO with Oxorhenium Hydrides: Migratory Insertion of CO into Rhenium Hydride and Formyl Bonds leads to Migration from Rhenium to the Oxo Ligand
Authors of publication	Lambic, Nikola S.; Lilly, Cassandra P.; Sommer, Roger D.; Ison, Elon A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	3060
a	8.743 ± 0.0002 Å
b	24.9855 ± 0.0007 Å
c	23.0492 ± 0.0007 Å
α	90°
β	97.036 ± 0.001°
γ	90°
Cell volume	4997.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.267
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237904 (current)	2019-11-24	cif/ Adding structures of 4088974 via cif-deposit CGI script.	4088974.cif