Crystallography Open Database

Information card for entry 4132431

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Coordinates	4132431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N2 O2 P Ru
Calculated formula	C21 H27 N2 O2 P Ru
SMILES	[RuH]12(P(=Cc3[n]2c(c2[n]1cccc2)ccc3)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
Title of publication	CO Oxidation by N<sub>2</sub>O Homogeneously Catalyzed by Ruthenium Hydride Pincer Complexes Indicating a New Mechanism.
Authors of publication	Zeng, Rong; Feller, Moran; Diskin-Posner, Yael; Shimon, Linda J. W.; Ben-David, Yehoshoa; Milstein, David
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	23
Pages of publication	7061 - 7064
a	8.8526 ± 0.0005 Å
b	8.5443 ± 0.0004 Å
c	27.4092 ± 0.0013 Å
α	90°
β	96.433 ± 0.005°
γ	90°
Cell volume	2060.16 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0455
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242418 (current)	2019-11-26	cif/ Adding structures of 4132430, 4132431, 4132432, 4132433, 4132434 via cif-deposit CGI script.	4132431.cif