Crystallography Open Database

Information card for entry 4124767

Preview

Coordinates	4124767.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bmkxr29
Formula	C46 H68 N5 Nb
Calculated formula	C46 H68 N5 Nb
SMILES	C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](C#[N]c2c(cccc2C)C)(N1c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)=NC(C)(C)C)C
Title of publication	Nitrene Metathesis and Catalytic Nitrene Transfer Promoted by Niobium Bis(imido) Complexes.
Authors of publication	Kriegel, Benjamin M.; Bergman, Robert G.; Arnold, John
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	1
Pages of publication	52 - 55
a	12.2648 ± 0.0005 Å
b	20.8147 ± 0.0009 Å
c	17.2712 ± 0.0007 Å
α	90°
β	100.263 ± 0.002°
γ	90°
Cell volume	4338.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.03
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175788 (current)	2016-02-04	cif/ Updating files of 4124762, 4124763, 4124764, 4124765, 4124766, 4124767, 4124768, 4124769 Original log message: Adding full bibliography for 4124762--4124769.cif.	4124767.cif
171820	2016-01-01	cif/ Adding structures of 4124767 via cif-deposit CGI script.	4124767.cif