Information card for entry 4505141

Structure parameters

• Formula: C24 H36 Mo8 N8 O28
• Calculated formula: C24 H36 Mo8 N8 O28
• SMILES: c1(c(cccc1)N)[NH3+].c1(c(cccc1)[NH3+])N.O=[Mo]123(=O)[O]4[Mo]567(=O)O[Mo]8([O]916[Mo]16%10(=O)[O]%11[Mo]9([O]7[Mo]7%11([O]956[Mo]4([O]2%10)(=O)(=O)O[Mo]9(O1)(O7)(=O)=O)(=O)=O)(=O)(=O)O8)(O3)(=O)=O.O.c1(c(cccc1)N)[NH3+].c1(c(cccc1)[NH3+])N.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: 27.502 ± 0.005 Å
• b: 11.622 ± 0.002 Å
• c: 14.138 ± 0.002 Å
• α: 90°
• β: 109.442 ± 0.003°
• γ: 90°
• Cell volume: 4261.2 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No