Information card for entry 8105418

Structure parameters

• Formula: C40 H42 Mo5 N8 O23 P2
• Calculated formula: C40 H42 Mo5 N8 O23 P2
• SMILES: [Mo]123([O]=P4([O]5[Mo]67(O[Mo]89(=O)(=O)O[Mo]([O]2P([O]79)(=[O][Mo]5(O6)(=O)(=O)O1)c1ccccc1)(O3)(=O)(=O)[O]48)(=O)=O)c1ccccc1)(=O)=O.O.O.[nH]1c2ccccc2[nH+]c1.[nH]1c2ccccc2[nH+]c1.[nH]1c2ccccc2[nH+]c1.[nH]1c2c([nH+]c1)cccc2
• Title of publication: Crystal structure of tetrakis(1H-benzo[d]imidazol-3-ium) bis(μ5-phenylphosphonato)-pentakis(μ2-oxido)-decaoxo-penta-molybdenum dihydrate, C40H42Mo5N8O23P2
• Authors of publication: Ma, Feng-Xia; Jiang, Jin-Ke; Yuan, Yuan; Li, Dong-Dong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1191 - 1193
• a: 10.9867 ± 0.0002 Å
• b: 15.4753 ± 0.0003 Å
• c: 15.5666 ± 0.0003 Å
• α: 85.583 ± 0.002°
• β: 81.294 ± 0.002°
• γ: 84.844 ± 0.002°
• Cell volume: 2600.18 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No