Crystallography Open Database

Information card for entry 4135498

Preview

Coordinates	4135498.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H78 O10 P4 Re2
Calculated formula	C50 H78 O10 P4 Re2
Title of publication	Temperature and Solvent Effects on H<sub>2</sub> Splitting and Hydricity: Ramifications on CO<sub>2</sub> Hydrogenation by a Rhenium Pincer Catalyst.
Authors of publication	Hu, Jenny; Bruch, Quinton J.; Miller, Alexander J. M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	2
Pages of publication	945 - 954
a	8.677 ± 0.007 Å
b	12.469 ± 0.008 Å
c	13.453 ± 0.01 Å
α	98.51 ± 0.02°
β	98.6 ± 0.04°
γ	105.218 ± 0.015°
Cell volume	1361.7 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.0232
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261499 (current)	2021-02-04	cif/ Updating files of 4135498, 4135499 Original log message: Adding full bibliography for 4135498--4135499.cif.	4135498.cif
260346	2021-01-02	cif/ Adding structures of 4135498, 4135499 via cif-deposit CGI script.	4135498.cif