Crystallography Open Database

Information card for entry 4314579

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Coordinates	4314579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H49 B N6 O Ru
Calculated formula	C51 H49 B N6 O Ru
SMILES	[Ru]123([n]4ccccc4c4c3cc([B](c3c(cc(cc3C)C)C)(c3c(cc(cc3C)C)C)C#N)cc4)([n]3ccccc3c3[n]1cccc3)[n]1c(c3[n]2cccc3)cccc1.OC
Title of publication	Cyanide Anion Binding by a Triarylborane at the Outer Rim of a Cyclometalated Ruthenium(II) Cationic Complex
Authors of publication	Casey R. Wade; François P. Gabbaï
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	714 - 720
a	11.2355 ± 0.001 Å
b	11.2355 ± 0.001 Å
c	32.768 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4136.5 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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