Crystallography Open Database

Information card for entry 4124543

Preview

Coordinates	4124543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H79 K N5 O8 P2 Ru
Calculated formula	C81 H79 K N5 O8 P2 Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)n3c4=Nc5[n]1c(O[K]16789([O]%10CC[O]9CC[O]7CC[O]1CC[O]6CC[O]8CC%10)Oc1[n]2c(N=c3c2ccccc42)ccc1)ccc5.c1ccccc1.c1ccccc1.c1ccccc1
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	12.5099 ± 0.0002 Å
b	23.857 ± 0.0004 Å
c	24.368 ± 0.0017 Å
α	92.443 ± 0.007°
β	98.669 ± 0.007°
γ	100.918 ± 0.007°
Cell volume	7040.4 ± 0.6 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4124543.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.	4124543.cif
159522	2015-10-02	cif/ Adding structures of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 via cif-deposit CGI script.	4124543.cif