Crystallography Open Database

Information card for entry 7221825

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Structure parameters

Chemical name	Bimetallic oxovanadiumV
Formula	C76 H106 N6 O7 V2
Calculated formula	C76 H106 N6 O7 V2
SMILES	c12c(cc(cc2C[N]23[V]([n]4c(C2)cccc4)(O1)(Oc1c(C(C)(C)C)cc(cc1C3)C(C)(C)C)(=O)O[V]123([N](Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O2)(Cc2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)Cc2[n]1cccc2)=O)C(C)(C)C)C(C)(C)C.N#CC.N#CC
Title of publication	Towards lignin valorisation: comparing homogeneous catalysts for the aerobic oxidation and depolymerisation of organosolv lignin
Authors of publication	Díaz-Urrutia, Christian; Chen, Wei-Ching; Crites, Charles-Oneil; Daccache, Jennifer; Korobkov, Ilia; Baker, R. Tom
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	86
Pages of publication	70502
a	14.6421 ± 0.0004 Å
b	17.5486 ± 0.0004 Å
c	15.7326 ± 0.0004 Å
α	90°
β	113.693 ± 0.0011°
γ	90°
Cell volume	3701.74 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.043
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221825.cif
153517	2015-08-19	cif/ Adding structures of 7221825 via cif-deposit CGI script.	7221825.cif