Crystallography Open Database

Information card for entry 4087629

Preview

Coordinates	4087629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H49 Cl N2 O3 Os P2
Calculated formula	C24 H49 Cl N2 O3 Os P2
SMILES	[Os]12(Cl)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)(OO1)=C1N(C)C=CN1CC2=O
Title of publication	An Acyl-NHC Osmium Cooperative System: Coordination of Small Molecules and Heterolytic B‒H and O‒H Bond Activation
Authors of publication	Bolaño, Tamara; Esteruelas, Miguel A.; Gay, M. Pilar; Oñate, Enrique; Pastor, Isidro M.; Yus, Miguel
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3902
a	16.723 ± 0.006 Å
b	16.459 ± 0.006 Å
c	21.16 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5824 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1372
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
236888 (current)	2019-11-24	cif/ Adding structures of 4087627, 4087628, 4087629, 4087630 via cif-deposit CGI script.	4087629.cif