Crystallography Open Database

Information card for entry 4111226

Preview

Coordinates	4111226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 B N6 Nb
Calculated formula	C33 H42 B N6 Nb
SMILES	[Nb]123([n]4n(c(cc4C)C)[BH](n4[n]2c(cc4C)C)n2[n]1c(cc2C)C)(c1ccc(cc1)C)(c1ccc(cc1)C)C(=C3C)C
Title of publication	C-H Bond Activation of Arenes by a Transient η2-Cyclopropene Niobium Complex
Authors of publication	Pascal Oulié; Cédric Boulho; Laure Vendier; Yannick Coppel; Michel Etienne
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15962 - 15963
a	11.5725 ± 0.0009 Å
b	18.7234 ± 0.0015 Å
c	15.1039 ± 0.0012 Å
α	90°
β	97.966 ± 0.006°
γ	90°
Cell volume	3241.1 ± 0.4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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