Crystallography Open Database

Information card for entry 4088941

Preview

Coordinates	4088941.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LKR-843
Formula	C6 H13 O Re S3
Calculated formula	C6 H13 O Re S3
SMILES	[Re]12(SCC[S]1CCS2)(=O)CC
Title of publication	Effect of the Ancillary Ligand on the Mechanism for CO Migratory Insertion in High-Valent Oxorhenium Complexes
Authors of publication	Robbins, Leanna K.; Lilly, Cassandra P.; Sommer, Roger D.; Ison, Elon A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	20
Pages of publication	3530
a	7.2497 ± 0.0003 Å
b	18.072 ± 0.0007 Å
c	8.0726 ± 0.0003 Å
α	90°
β	104.951 ± 0.002°
γ	90°
Cell volume	1021.84 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0257
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
237894 (current)	2019-11-24	cif/ Adding structures of 4088938, 4088939, 4088940, 4088941, 4088942, 4088943 via cif-deposit CGI script.	4088941.cif