Crystallography Open Database

Information card for entry 7118257

Preview

Coordinates	7118257.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ru(b4OMepi)(PPh3)(Cl)(CO)
Formula	C39 H31 Cl N5 O3 P Ru
Calculated formula	C39 H31 Cl N5 O3 P Ru
SMILES	Cl[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3ccc(OC)cc3N=c3n1c(=Nc1[n]2ccc(OC)c1)c1c3cccc1)C#[O]
Title of publication	Upgrading ethanol to 1-butanol with a homogeneous air-stable ruthenium catalyst.
Authors of publication	Tseng, Kuei-Nin T; Lin, Steve; Kampf, Jeff W.; Szymczak, Nathaniel K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	14
Pages of publication	2901 - 2904
a	16.1333 ± 0.0003 Å
b	12.495 ± 0.0004 Å
c	16.9891 ± 0.0005 Å
α	90°
β	98.709 ± 0.002°
γ	90°
Cell volume	3385.27 ± 0.16 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	7
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	0.096
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2275
Weighted residual factors for all reflections included in the refinement	0.2443
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177690 (current)	2016-03-05	cif/ Updating files of 7118256, 7118257 Original log message: Adding full bibliography for 7118256--7118257.cif.	7118257.cif
173478	2016-01-05	cif/ Adding structures of 7118256, 7118257 via cif-deposit CGI script.	7118257.cif