Crystallography Open Database

Information card for entry 4088939

Preview

Coordinates	4088939.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LKR-678
Formula	C10 H13 O Re S3
Calculated formula	C10 H13 O Re S3
SMILES	[Re]12(SCC[S]1CCS2)(=O)c1ccccc1
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	8.2013 ± 0.0003 Å
b	15.5245 ± 0.0005 Å
c	9.8861 ± 0.0003 Å
α	90°
β	101.121 ± 0.002°
γ	90°
Cell volume	1235.07 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	4088939.cif