Crystallography Open Database

Information card for entry 1559301

Preview

Coordinates	1559301.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Cy2NNN)RuCl2(CO)
Formula	C21.5 H32 Cl2 N3 O2.5 Ru
Calculated formula	C21.5 H30 Cl2 N3 O2.5 Ru
SMILES	[Ru]12(Cl)(Cl)([n]3c(C=[N]1C1CCCCC1)cccc3C=[N]2C1CCCCC1)C#[O].C(=O)(C)C.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	12.5519 ± 0.0009 Å
b	23.6646 ± 0.0018 Å
c	16.9746 ± 0.0012 Å
α	90°
β	94.02 ± 0.002°
γ	90°
Cell volume	5029.7 ± 0.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1559301.cif
260595	2021-01-07	cif/ Updating files of 1559301, 1559302 Original log message: Adding full bibliography for 1559301--1559302.cif.	1559301.cif
258257	2020-10-09	cif/ Adding structures of 1559301, 1559302 via cif-deposit CGI script.	1559301.cif