Information card for entry 7714265

Structure parameters

• Formula: C22 H34 N12 O12 V2
• Calculated formula: C22 H34 N12 O12 V2
• SMILES: [V]1(O[C@H]([C@H]2O[V](OC2=O)(=O)([n]2c[nH]cc2)([n]2c[nH]cc2)[n]2c[nH]cc2)C(=O)O1)(=O)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.O.O.O.O
• 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: 10.1662 ± 0.0001 Å
• b: 13.6125 ± 0.0001 Å
• c: 12.8047 ± 0.0001 Å
• α: 90°
• β: 109.405 ± 0.001°
• γ: 90°
• Cell volume: 1671.35 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.03
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No