Information card for entry 7221825

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 ų
• 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 Fobs: No