Information card for entry 7710176

Structure parameters

• Formula: C30 H54 N5 O47 P V14
• Calculated formula: C30 H54 N5 O47 P V14
• SMILES: [V]1234([O]5[V]67([O]8[V]9%10([O]16)(O[V]16([O]%11%12[V]%13%14([O]%15[V]%16%17%18([O]%19[V]%20%21%22([O]%23%16[V]%16([OH]%17)(O%22)(O[V]%17%228([O]9([V]([OH]%10)(O[V]8%11([OH]1)([O]%20[V]%15%19([O]%148)=O)=O)(O%22)(O%21)=O)P%12%23=[O]12[V](O%13)(O3)(O%18)([OH][V]51([O]7%17)(=O)O%16)=O)=O)=O)=O)=O)(O6)=O)(=O)O4)=O)=O)=O.O.O.[nH+]1cc(ccc1)C.O.O.O.[nH+]1cc(ccc1)C.[nH+]1cc(ccc1)C.[nH+]1cc(ccc1)C.[nH+]1cc(ccc1)C
• Title of publication: New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules
• Authors of publication: Zarroug, Rim; Artetxe, Beñat; Ayed, Brahim; López, Xavier; Ribeiro, Nádia; Correia, Isabel; Pessoa, João Costa
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.0745 ± 0.0003 Å
• b: 34.2555 ± 0.0005 Å
• c: 14.1623 ± 0.0003 Å
• α: 90°
• β: 115.364 ± 0.002°
• γ: 90°
• Cell volume: 6169.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No