Crystallography Open Database

Information card for entry 4105216

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Coordinates	4105216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 Cl2 N2 Ru
Calculated formula	C37 H46 Cl2 N2 Ru
SMILES	[Ru]12(Cl)(Cl)(=CC3=C(CCCC3(C)C)[C]1#[C]2C1=CCCC1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Structure and Reactivity of Alkyne-Chelated Ruthenium Alkylidene Complexes
Authors of publication	Kung-Pern Wang; Sang Young Yun; Daesung Lee; Donald J. Wink
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15114 - 15115
a	12.0154 ± 0.0013 Å
b	10.6506 ± 0.0011 Å
c	13.5976 ± 0.0014 Å
α	90°
β	94.059 ± 0.002°
γ	90°
Cell volume	1735.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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