Crystallography Open Database

Information card for entry 4087625

Preview

Coordinates	4087625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 O2 P2 Ru
Calculated formula	C31 H46 O2 P2 Ru
SMILES	[RuH]123([P](c4cccc5c4[O]2c2c(C5(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[O]=C(C=C3)C
Title of publication	C‒H Bond Activation Reactions in Ketones and Aldehydes Promoted by POP-Pincer Osmium and Ruthenium Complexes
Authors of publication	Alós, Joaquín; Esteruelas, Miguel A.; Oliván, Montserrat; Oñate, Enrique; Puylaert, Pim
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4908
a	19.813 ± 0.003 Å
b	9.9286 ± 0.0017 Å
c	31.283 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6153.8 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1007
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
236886 (current)	2019-11-24	cif/ Adding structures of 4087623, 4087624, 4087625, 4087626 via cif-deposit CGI script.	4087625.cif