Crystallography Open Database

Information card for entry 4124547

Preview

Coordinates	4124547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H43 N5 O2 P2 Ru
Calculated formula	C54 H43 N5 O2 P2 Ru
SMILES	[RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)n3c(=Nc4[n]2c(O)ccc4)c2ccccc2c3=Nc2[n]1c(O)ccc2
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	19.7147 ± 0.0014 Å
b	20.8591 ± 0.0004 Å
c	19.8865 ± 0.0014 Å
α	90°
β	147.951 ± 0.01°
γ	90°
Cell volume	4339.6 ± 1.3 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	6
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	0.0331
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170077 (current)	2015-11-06	cif/ Updating files of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 Original log message: Adding full bibliography for 4124543--4124548.cif.	4124547.cif
159522	2015-10-02	cif/ Adding structures of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 via cif-deposit CGI script.	4124547.cif