Crystallography Open Database

Information card for entry 4077291

Preview

Coordinates	4077291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H57 B N3 Nb
Calculated formula	C35.5 H57 B N3 Nb
SMILES	[Nb]12(C(C)(C)N1c1cc(cc(c1)C)C)(N(c1cc(cc(c1)C)C)C(C)C)(N(c1cc(cc(c1)C)C)C(C)C)[H][BH2][H]2.CCCCC
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	23.732 ± 0.009 Å
b	16.341 ± 0.006 Å
c	19.376 ± 0.007 Å
α	90°
β	92.213 ± 0.007°
γ	90°
Cell volume	7508 ± 5 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 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	0.0536
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for all reflections	0.1054
Weighted residual factors for significantly intense reflections	0.0966
Goodness-of-fit parameter for all reflections	1.011
Goodness-of-fit parameter for significantly intense reflections	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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