Crystallography Open Database

Information card for entry 1551618

Preview

Coordinates	1551618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H64 N2 O21 S2 V4
Calculated formula	C28 H45 N O20 S2 V4
SMILES	[V]123([O](CC)[V]456(=O)[O]2Cc2c7[O]1[V]1([O]8[V](=O)([O]5c5c(cc(cc5C8)C)CO6)(OS(=O)(=O)O4)[O]1CC)(=O)([OH]Cc7cc(c2)C)OS(=O)(=O)O3)=O.[NH+](CC)(CC)CC
Title of publication	Synthesis and Crystal Structure of Another Tetranuclear Oxidovanadium(IV) Complex with 2,6-Bis(hydroxymethyl)-4-methylphenol Having an N<sub>2</sub>-Adsorption Property
Authors of publication	MIKURIYA, Masahiro; FUKUTANI, Masami; OMOTE, Masataka; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji; TANAKA, Hidekazu; HANDA, Makoto
Journal of publication	X-ray Structure Analysis Online
Year of publication	2016
Journal volume	32
Journal issue	0
Pages of publication	29
a	45.69 ± 0.008 Å
b	45.69 ± 0.008 Å
c	12.589 ± 0.002 Å
α	90 ± 0.004°
β	90 ± 0.004°
γ	120 ± 0.003°
Cell volume	22760 ± 7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
216229 (current)	2019-06-20	cif/ Adding structures of 1551618 via cif-deposit CGI script.	1551618.cif