Crystallography Open Database

Information card for entry 1551603

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Structure parameters

Formula	C34 H62 N2 O20 S2 V4
Calculated formula	C34 H62 N2 O20 S2 V4
SMILES	c12c3[O]4[V]56([O](C1)[V]17([O]5CC)(=O)[O]5c8c(cc(cc8C[OH]7)C)C[O]7[V]4(OS(=O)(=O)O6)([O]([V]57(OS(=O)(=O)O1)=O)CC)(=O)[OH]Cc3cc(c2)C)=O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	Synthesis and Crystal Structure of a Tetranuclear Oxidovanadium(IV) Complex with 2,6-Bis(hydroxymethyl)-4-methylphenol
Authors of publication	MIKURIYA, Masahiro; FUKUTANI, Masami; OMOTE, Masataka; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji
Journal of publication	X-ray Structure Analysis Online
Year of publication	2016
Journal volume	32
Journal issue	0
Pages of publication	15
a	10.799 ± 0.005 Å
b	11.339 ± 0.005 Å
c	11.703 ± 0.005 Å
α	109.294 ± 0.009°
β	114.158 ± 0.007°
γ	102.452 ± 0.009°
Cell volume	1127 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551603.cif
216214	2019-06-20	cif/ Adding structures of 1551603 via cif-deposit CGI script.	1551603.cif