Crystallography Open Database

Information card for entry 4077293

Preview

Coordinates	4077293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H58 N3 Nb O
Calculated formula	C46 H58 N3 Nb O
SMILES	[Nb]([O]=C(c1ccccc1)c1ccccc1)(N(c1cc(cc(c1)C)C)C(C)C)(N(c1cc(cc(c1)C)C)C(C)C)N(c1cc(cc(c1)C)C)C(C)C
Title of publication	Probing the Niobium Metallaaziridine Functionality
Authors of publication	Mindiola, Daniel J.; Cummins, Christopher C.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	17
Pages of publication	3626
a	11.1662 ± 0.0006 Å
b	12.2943 ± 0.0007 Å
c	17.3966 ± 0.0009 Å
α	103.836 ± 0.001°
β	98.234 ± 0.001°
γ	113.247 ± 0.001°
Cell volume	2053.7 ± 0.19 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for all reflections	0.0877
Weighted residual factors for significantly intense reflections	0.0852
Goodness-of-fit parameter for all reflections	1.069
Goodness-of-fit parameter for significantly intense reflections	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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