Crystallography Open Database

Information card for entry 4124548

Preview

Coordinates	4124548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57.45 H68.9 B2 N5 O6 P Ru
Calculated formula	C57.45 H68.9 B2 N5 O6 P Ru
Title of publication	A Proton-Switchable Bifunctional Ruthenium Complex That Catalyzes Nitrile Hydroboration.
Authors of publication	Geri, Jacob B.; Szymczak, Nathaniel K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	40
Pages of publication	12808 - 12814
a	11.5276 ± 0.0002 Å
b	15.2452 ± 0.0002 Å
c	31.182 ± 0.002 Å
α	90°
β	99.389 ± 0.007°
γ	90°
Cell volume	5406.5 ± 0.4 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	7
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	0.0407
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4124548.cif
170077	2015-11-06	cif/ Updating files of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 Original log message: Adding full bibliography for 4124543--4124548.cif.	4124548.cif
159522	2015-10-02	cif/ Adding structures of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 via cif-deposit CGI script.	4124548.cif