Crystallography Open Database

Information card for entry 7118256

Preview

Coordinates	7118256.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ru(bMepi)(PPh3)(Cl)CO
Formula	C45 H37 Cl N5 O P Ru
Calculated formula	C45 H37 Cl N5 O P Ru
SMILES	[P]([Ru]12(Cl)(C#[O])[n]3c(C)cccc3N=c3c4ccccc4c(n13)=Nc1cccc(C)[n]21)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1
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	13.9666 ± 0.0003 Å
b	12.6444 ± 0.0002 Å
c	21.018 ± 0.0015 Å
α	90°
β	95.457 ± 0.007°
γ	90°
Cell volume	3694.9 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	7118256.cif
173478	2016-01-05	cif/ Adding structures of 7118256, 7118257 via cif-deposit CGI script.	7118256.cif