Crystallography Open Database

Information card for entry 1540418

Preview

Coordinates	1540418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H76 Cl2 F N2 P Ru
Calculated formula	C61 H76 Cl2 F N2 P Ru
SMILES	[Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C1C=C(c2ccccc12)c1ccc(F)cc1)=C1N(CCN1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C
Title of publication	Effect of the bulkiness of indenylidene moieties on the catalytic initiation and efficiency of second-generation ruthenium-based olefin metathesis catalysts
Authors of publication	Yu, Baoyi; Luo, Zhixiong; Hamad, Fatma B.; Leus, Karen; van Hecke, Kristof; Verpoort, Francis
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	7
Pages of publication	2092
a	18.3485 ± 0.0007 Å
b	16.9164 ± 0.0007 Å
c	17.4629 ± 0.0008 Å
α	90°
β	100.428 ± 0.004°
γ	90°
Cell volume	5330.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 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	0.1056
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181521 (current)	2016-04-05	cif/ Updating files of 1540417, 1540418, 1540419 Original log message: Adding full bibliography for 1540417--1540419.cif.	1540418.cif
169731	2015-10-24	cif/ Adding structures of 1540417, 1540418, 1540419 via cif-deposit CGI script.	1540418.cif