Information card for entry 4505140

Structure parameters

• Formula: C12 H28 Mo8 N4 O30
• Calculated formula: C12 H28 Mo8 N4 O30
• SMILES: c1(cc(ccc1)[NH3+])[NH3+].O1[Mo]234([O]567[Mo]89%10(O[Mo]%11%12([O]%1328[Mo]2([O]3[Mo]7(O[Mo]15(O[Mo]16([O]9[Mo]%13(O%12)(=O)(=O)[O]41)(=O)=O)(=O)=O)(=O)(=O)[O]%102)(=O)(=O)O%11)(=O)=O)=O)=O.O.O.c1(cc(ccc1)[NH3+])[NH3+].O.O
• Title of publication: Structure-Directing Role of Hydrogen-Bonded Dimers of Phenylenediammonium Cations: Supramolecular Assemblies of Octamolybdate-Based Organic−Inorganic Hybrids
• Authors of publication: Upreti, Shailesh; Ramanan, Arunachalam
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1837
• a: 10.8142 ± 0.0013 Å
• b: 14.1329 ± 0.0017 Å
• c: 11.1412 ± 0.0014 Å
• α: 90°
• β: 97.63 ± 0.002°
• γ: 90°
• Cell volume: 1687.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No