Information card for entry 7714264

Structure parameters

• Formula: C23 H28 N10 O14 V2
• Calculated formula: C23 H28 N10 O14 V2
• SMILES: [V]123(OC(=O)[C@@H](O3)[C@@H]3O[V]4([OH][C@H](C(=O)O4)[C@H]([OH]2)C(=O)O1)(OC3=O)(=O)[n]1c[nH]cc1)(=O)[n]1c[nH]cc1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1cncc1
• Title of publication: Protonated and deprotonated vanadyl imidazole tartrates for the mimics of the vanadium coordination in FeV-cofactor of V-nitrogenase
• Authors of publication: Zhu, Shuang-Shuang; Xie, Zhenlang; Deng, Lan; Wang, Si-Yuan; Ni, Lubin; Zhou, Zhao-Hui
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.8863 ± 0.0001 Å
• b: 19.5997 ± 0.0001 Å
• c: 9.8686 ± 0.0001 Å
• α: 90°
• β: 108.907 ± 0.001°
• γ: 90°
• Cell volume: 1626.07 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No