Crystallography Open Database

Information card for entry 1559302

Preview

Coordinates	1559302.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(iPr2NNN)RuCl2(CO)
Formula	C14 H21 Cl2 N3 O2 Ru
Calculated formula	C14 H21 Cl2 N3 O2 Ru
SMILES	[Ru]12(Cl)(Cl)([n]3c(C=[N]2C(C)C)cccc3C=[N]1C(C)C)C#[O].O
Title of publication	Phosphine-free pincer-ruthenium catalyzed biofuel production: high rates, yields and turnovers of solventless alcohol alkylation
Authors of publication	Das, Kanu; Yasmin, Eileen; Das, Babulal; Srivastava, Hemant Kumar; Kumar, Akshai
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	24
Pages of publication	8347 - 8358
a	9.2304 ± 0.0005 Å
b	10.8098 ± 0.0006 Å
c	18.2395 ± 0.0011 Å
α	90°
β	96.278 ± 0.002°
γ	90°
Cell volume	1809 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0455
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
260595 (current)	2021-01-07	cif/ Updating files of 1559301, 1559302 Original log message: Adding full bibliography for 1559301--1559302.cif.	1559302.cif
258257	2020-10-09	cif/ Adding structures of 1559301, 1559302 via cif-deposit CGI script.	1559302.cif