Crystallography Open Database

Information card for entry 4129359

Preview

Coordinates	4129359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 Cl2 N2 O Ru
Calculated formula	C31 H36 Cl2 N2 O Ru
SMILES	Cl[Ru]1(Cl)(=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)=Cc2ccccc2[O]1C1CC1
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	22.9578 ± 0.0005 Å
b	10.1978 ± 0.0002 Å
c	24.618 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5763.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
240088 (current)	2019-11-25	cif/ Adding structures of 4129359 via cif-deposit CGI script.	4129359.cif