Crystallography Open Database

Information card for entry 4124544

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Structure parameters

Formula	C56 H42 F3 N5 O4 P2 Ru
Calculated formula	C56 H42 F3 N5 O4 P2 Ru
SMILES	[Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)Oc4[n]3c(N=c3[n]2c(Nc2[n]1c(O)ccc2)c1ccccc31)ccc4.FC(F)(F)C(=O)[O-]
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	35.8458 ± 0.0007 Å
b	35.8458 ± 0.0007 Å
c	23.382 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	26018.9 ± 1.9 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	0.84
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124544.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.	4124544.cif
159522	2015-10-02	cif/ Adding structures of 4124543, 4124544, 4124545, 4124546, 4124547, 4124548 via cif-deposit CGI script.	4124544.cif