Crystallography Open Database

Information card for entry 1507977

Preview

Coordinates	1507977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H37 N2 O P Ru
Calculated formula	C20 H37 N2 O P Ru
SMILES	[RuH2]12([P](Cc3[n]2c(ccc3)C[N]1(CC)CC)(C(C)(C)C)C(C)(C)C)C#[O]
Title of publication	Efficient hydrogenation of organic carbonates, carbamates and formates indicates alternative routes to methanol based on CO2 and CO.
Authors of publication	Balaraman, Ekambaram; Gunanathan, Chidambaram; Zhang, Jing; Shimon, Linda J. W.; Milstein, David
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	8
Pages of publication	609 - 614
a	12.71 ± 0.003 Å
b	13.992 ± 0.003 Å
c	12.838 ± 0.003 Å
α	90°
β	108.43 ± 0.03°
γ	90°
Cell volume	2166 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507977.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507977.cif
62523	2012-07-09	cif/ Adding structures of 1507977 via cif-deposit CGI script.	1507977.cif