Crystallography Open Database

Information card for entry 4349532

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Structure parameters

Formula	C58 H98 N2 O27 V6
Calculated formula	C58 H98 N2 O27 V6
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.O=[V]1234O[V]567(=O)[O]89%102[V]2%11%12(=O)O[V]%138(=O)(O[V]8%10(O1)(=O)[O]%11CC(C[O]68)(C[O]7%12)COC(=O)c1ccccc1C(=O)O)[O]1CC(C[O]3[V]91(=O)(O2)O5)(C[O]4%13)COC(=O)c1ccccc1C(=O)O.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Synthesis, crystal structure and spectroscopic studies of a series of hexavanadate hybrids with multiple functional groups
Authors of publication	Huang, Bo; Xiao, Zicheng; Wu, Baolin; Hu, Xiaokang; Hu, Xunliang; Wu, Pingfan; Wei, Yongge
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	165
a	11.3754 ± 0.0002 Å
b	16.3585 ± 0.0003 Å
c	18.4016 ± 0.0004 Å
α	90°
β	99.0881 ± 0.0018°
γ	90°
Cell volume	3381.27 ± 0.11 Å³
Cell temperature	103.7 K
Ambient diffraction temperature	103.7 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349532.cif
234860	2019-11-23	cif/ Adding structures of 4349531, 4349532, 4349533 via cif-deposit CGI script.	4349532.cif