Crystallography Open Database

Information card for entry 4111227

Preview

Coordinates	4111227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 B N6 Nb
Calculated formula	C28 H38 B N6 Nb
SMILES	C1(=C(C)[Nb]231(C1CC1)(c1ccccc1)[n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]21)C)n1c(cc(C)[n]31)C)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	13.7281 ± 0.0007 Å
b	11.1998 ± 0.0007 Å
c	18.2865 ± 0.0012 Å
α	90°
β	95.789 ± 0.005°
γ	90°
Cell volume	2797.2 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4111227.html