Crystallography Open Database

Information card for entry 7710868

Preview

Coordinates	7710868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 O4 V
Calculated formula	C48 H64 O4 V
SMILES	[V]12(Oc3c(C(C)(C)C)cc(c(c3c3c(O2)c(cc(c3C)C)C(C)(C)C)C)C)Oc2c(c(c(cc2C(C)(C)C)C)C)c2c(O1)c(cc(c2C)C)C(C)(C)C
Title of publication	Synthesis, Crystal Structure, EPR, and DFT Studies of an Unusually Distorted Vanadium(II) Complex
Authors of publication	Bonitatibus, Peter John; Alvarez, Santiago; Armstrong, William H.; Baldansuren, Amgalanbaatar; Gaspard, Mallory E.; Lakshmi, K. V.; Ziegler, Micah S.; Charles, Philip
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.1309 ± 0.0004 Å
b	24.5283 ± 0.0009 Å
c	18.0181 ± 0.0007 Å
α	90°
β	100.636 ± 0.001°
γ	90°
Cell volume	4400.5 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1517
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
277006 (current)	2022-07-30	cif/ Adding structures of 7710868, 7710869 via cif-deposit CGI script.	7710868.cif