Crystallography Open Database

Information card for entry 8106975

Preview

Coordinates	8106975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 N4 O V
Calculated formula	C44 H48 N4 O V
SMILES	CC(c1cccc(c1[N]1[V]23(N(c4ccccc4N3c3ccccc3C=1)c1c(C=[N]2c2c(cccc2C(C)C)C(C)C)cccc1)=O)C(C)C)C
Title of publication	Crystal structure of (N,N′-bis(2-(((2,6-diisopropylphenyl)imino)methyl)phenyl)benzene-1,2-diamido-κ4 O,O′,O′′,O′′′)oxidovanadium(IV), C44H48N4OV
Authors of publication	Ji, Xiangdong; Gao, Wei; Mu, Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	681 - 684
a	9.054 ± 0.001 Å
b	10.5416 ± 0.0011 Å
c	20.148 ± 0.002 Å
α	91.115 ± 0.002°
β	95.15 ± 0.002°
γ	99.63 ± 0.002°
Cell volume	1887.1 ± 0.3 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 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	0.0827
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
282037 (current)	2023-03-24	cif/ Adding structures of 8106975 via cif-deposit CGI script.	8106975.cif