Crystallography Open Database

Information card for entry 4109952

Preview

Coordinates	4109952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.5 H58 N2 O3 Ru
Calculated formula	C56.5 H58 N2 O3 Ru
Title of publication	Intramolecular Trapping of an Intermediate in the Reduction of Imines by a Hydroxycyclopentadienyl Ruthenium Hydride: Support for a Concerted Outer Sphere Mechanism
Authors of publication	Charles P. Casey; Timothy B. Clark; Ilia A. Guzei
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11821 - 11827
a	12.0791 ± 0.001 Å
b	13.6712 ± 0.0012 Å
c	28.205 ± 0.002 Å
α	90°
β	98.959 ± 0.002°
γ	90°
Cell volume	4600.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0887
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109952.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109952.cif
58731	2012-05-30	cif/ Adding structures of 4109952 via cif-deposit CGI script.	4109952.cif