Information card for entry 4505139

Structure parameters

• Formula: C12 H32 Mo8 N4 O32
• Calculated formula: C12 H32 Mo8 N4 O32
• SMILES: c1(ccc(cc1)[NH3+])[NH3+].O=[Mo]123(=O)O[Mo]45([O]673[Mo]3(O2)([O]2[Mo]89(O[Mo]%10%11(=O)(=O)O[Mo]%127([O]78%11[Mo](O%10)([O]4%12)([O]5[Mo]627(O1)=O)(=O)=O)(=O)[O]39)(=O)=O)(=O)=O)(=O)=O.O.O.O.c1(ccc(cc1)[NH3+])[NH3+].O.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: 8.3431 ± 0.0009 Å
• b: 21.468 ± 0.003 Å
• c: 10.2766 ± 0.0012 Å
• α: 90°
• β: 99.415 ± 0.002°
• γ: 90°
• Cell volume: 1815.8 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No