Crystallography Open Database

Information card for entry 4129363

Preview

Coordinates	4129363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H42 Cl2 N2 O Ru
Calculated formula	C37 H42 Cl2 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2c1ccccc1)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Origins of initiation rate differences in ruthenium olefin metathesis catalysts containing chelating benzylidenes.
Authors of publication	Engle, Keary M.; Lu, Gang; Luo, Shao-Xiong; Henling, Lawrence M.; Takase, Michael K.; Liu, Peng; Houk, K. N.; Grubbs, Robert H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	17
Pages of publication	5782 - 5792
a	16.3602 ± 0.0008 Å
b	13.9923 ± 0.0006 Å
c	15.093 ± 0.0007 Å
α	90°
β	101.13 ± 0.002°
γ	90°
Cell volume	3390.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0518
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.354
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
240092 (current)	2019-11-25	cif/ Adding structures of 4129363 via cif-deposit CGI script.	4129363.cif