Crystallography Open Database

Information card for entry 4124765

Preview

Coordinates	4124765.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bmkxr36
Formula	C45 H66 N5 Nb O
Calculated formula	C45 H66 N5 Nb O
SMILES	[Nb]1([N](c2c(cccc2C(C)C)C(C)C)=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)(=NC(C)(C)C)(=Nc1ccc(OC)cc1)C#[N]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	18.8907 ± 0.001 Å
b	11.1261 ± 0.0006 Å
c	21.1544 ± 0.0011 Å
α	90°
β	100.794 ± 0.002°
γ	90°
Cell volume	4367.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0299
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	4124765.cif
171818	2016-01-01	cif/ Adding structures of 4124765 via cif-deposit CGI script.	4124765.cif