Crystallography Open Database

Information card for entry 4078036

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Coordinates	4078036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 Cl2 N2 O Ru
Calculated formula	C35 H40 Cl2 N2 O Ru
SMILES	C1(N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ru]1(=Cc2cccc3cccc(c23)[O]1C(C)C)(Cl)Cl
Title of publication	A Missing Relative: A Hoveyda‒Grubbs Metathesis Catalyst Bearing a Peri-Substituted Naphthalene Framework
Authors of publication	Barbasiewicz, Michał; Grudzień, Krzysztof; Malinska, Maura
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3171
a	37.7276 ± 0.001 Å
b	12.0382 ± 0.0003 Å
c	14.8599 ± 0.0004 Å
α	90°
β	108.999 ± 0.003°
γ	90°
Cell volume	6381.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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