Crystallography Open Database

Information card for entry 7043492

Preview

Coordinates	7043492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H58 Cl N2 O3 V
Calculated formula	C37 H58 Cl N2 O3 V
SMILES	[V]123(Cl)(Oc4c(C(C)(C)C)cc(C(C)(C)C)cc4C[N]3(C[C@H]3[N]2(CC)CCC3)Cc2c(O1)c(cc(C(C)(C)C)c2)C(C)(C)C)=O
Title of publication	Radical reactions of diamine bis(phenolate) vanadium(III) complexes. Solid state binding of O2 to form a vanadium(V) peroxo complex
Authors of publication	Barroso, Sonia; Coelho, Ana M.; Adão, Pedro; Calhorda, Maria Jose; Martins, Ana M.
Journal of publication	Dalton Trans.
Year of publication	2017
a	9.997 ± 0.002 Å
b	12.56 ± 0.003 Å
c	28.755 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3610.5 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1292
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
198298 (current)	2017-07-01	cif/ Adding structures of 7043492, 7043493, 7043494, 7043495, 7043496, 7043497 via cif-deposit CGI script.	7043492.cif