Crystallography Open Database

Information card for entry 4330422

Preview

Coordinates	4330422.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(tpaMes)V(N3(p-C6H4NMe2))
Chemical name	(tpaMes)V(N3(p-C6H4NMe2))
Formula	C50 H55 N6 V
Calculated formula	C50 H55 N6 V
SMILES	[V]123(n4c(C[N]1(Cc1n2c(cc1)c1c(cc(C)cc1C)C)Cc1n3c(cc1)c1c(cc(C)cc1C)C)ccc4c1c(cc(C)cc1C)C)=Nc1ccc(cc1)N(C)C
Title of publication	Well-Defined Vanadium Organoazide Complexes and Their Conversion to Terminal Vanadium Imides: Structural Snapshots and Evidence for a Nitrene Capture Mechanism
Authors of publication	W. Hill Harman; Michael F. Lichterman; Nicholas A. Piro; Christopher J. Chang
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10037 - 10042
a	18.013 ± 0.004 Å
b	10.773 ± 0.003 Å
c	22.019 ± 0.005 Å
α	90°
β	96.264 ± 0.004°
γ	90°
Cell volume	4247.4 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0598
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
179407 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/04.	4330422.cif
79677	2013-04-05	cif/ Adding structures of 4330422 via cif-deposit CGI script.	4330422.cif