Crystallography Open Database

Information card for entry 4066026

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Coordinates	4066026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H66 N5 Nb
Calculated formula	C47 H66 N5 Nb
SMILES	[Nb]1(=NC(C)(C)C)(=Nc2c(cc(cc2C)C)C)([N](c2c(cccc2C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)[n]1ccccc1
Title of publication	Synthesis, Characterization, and Reactions of Isolable (β-Diketiminato)Nb(III) Imido Complexes.
Authors of publication	Tomson, Neil C.; Arnold, John; Bergman, Robert G.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	21
Pages of publication	5010 - 5025
a	12.471 ± 0.003 Å
b	17.964 ± 0.004 Å
c	19.609 ± 0.004 Å
α	90°
β	96.922 ± 0.003°
γ	90°
Cell volume	4361 ± 1.7 Å³
Cell temperature	137 ± 2 K
Ambient diffraction temperature	137 ± 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	0.0551
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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