Crystallography Open Database

Information card for entry 4113116

Preview

Coordinates	4113116.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1-AdC(P)O)Nb(N[Np]Ar)3
Formula	C50 H75 N3 Nb O P
Calculated formula	C50 H75 N3 Nb O P
SMILES	[Nb]1(P=C(O1)C12CC3CC(C1)CC(C2)C3)(N(c1cc(cc(c1)C)C)CC(C)(C)C)(N(c1cc(cc(c1)C)C)CC(C)(C)C)N(c1cc(cc(c1)C)C)CC(C)(C)C
Title of publication	Phosphaalkynes from Acid Chlorides via P for O(Cl) Metathesis: A Recyclable Niobium Phosphide (P3-) Reagent that Effects C-P Triple-Bond Formation
Authors of publication	Joshua S. Figueroa; Christopher C. Cummins
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13916 - 13917
a	12.5441 ± 0.001 Å
b	34.834 ± 0.003 Å
c	12.2793 ± 0.001 Å
α	90°
β	115.995 ± 0.001°
γ	90°
Cell volume	4822.8 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.1362
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.1833
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113116.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113116.cif
65537	2012-09-05	cif/ Adding structures of 4113116 via cif-deposit CGI script.	4113116.cif