Crystallography Open Database

Information card for entry 7106684

Preview

Coordinates	7106684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Br N4 O Ru
Calculated formula	C24 H31 Br N4 O Ru
SMILES	[RuH]12(Br)([N](CC)(CC)Cc3[n]1c(ccc3)CN1C=CN(C=21)c1c(cc(cc1C)C)C)C#[O]
Title of publication	Ester hydrogenation catalyzed by Ru-CNN pincer complexes
Authors of publication	Yunshan Sun; Christian Koehler; Runyu Tan; Vincent T. Annibale; Datong Song
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	8349
a	20.3638 ± 0.0004 Å
b	10.186 ± 0.0002 Å
c	23.8259 ± 0.0005 Å
α	90°
β	100.651 ± 0.001°
γ	90°
Cell volume	4856.96 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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