Crystallography Open Database

Information card for entry 4129362

Preview

Coordinates	4129362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Cl2 N2 O Ru
Calculated formula	C38 H46 Cl2 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C12CC3CC(CC(C1)C3)C2)=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	19.3436 ± 0.0008 Å
b	23.1535 ± 0.0009 Å
c	15.3598 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6879.2 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.534
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
275248 (current)	2022-05-09	cif/4/12/93/ Removed the 'â' and 'â' sequences from the value of the '_exptl_crystal_colour' data item in entry 4129362.	4129362.cif
240091	2019-11-25	cif/ Adding structures of 4129362 via cif-deposit CGI script.	4129362.cif