Information card for entry 4508760

Structure parameters

• Formula: C42 H70 Mo20 N14 O113 P8
• Calculated formula: C42 H70 Mo20 N14 O113 P8
• SMILES: c1(ccc(cc1)[NH3+])[NH3+].c1(ccc([NH3+])cc1)[NH3+].[NH3+]c1ccc([NH3+])cc1.[O]=[Mo]123(=O)O[Mo]45([O]2P2(=O)[O]6[Mo]78(O[Mo]6(O4)([O]5P(=O)(O1)[O]8[Mo](O3)(=O)(=O)(O2)O7)(=O)=O)(=O)=O)(=O)=O.P12(=O)[O]3[Mo]45(O[Mo]63([O]3[Mo](O6)(O1)(=O)(=O)O[Mo]16(=O)(=O)[O]2[Mo](O6)(=O)(=O)([O]4P3(=O)O1)O5)(=O)=O)(=O)=O.c1c([NH3+])ccc([NH3+])c1.O.O.O.O.O.O.O.O.O.O.O.c1(ccc(cc1)[NH3+])[NH3+].c1(ccc([NH3+])cc1)[NH3+].[NH3+]c1ccc([NH3+])cc1.O[Mo]123(=O)O[Mo]45([O]2P2(=O)[O]6[Mo]78(O[Mo]6(O4)([O]5P(=O)(O1)[O]8[Mo](O3)(=O)(=O)(O2)O7)(=O)=O)(=O)=O)(=O)=O.P12(=O)[O]3[Mo]45(O[Mo]63(O[Mo]37([O]6P(=O)(O4)[O]4[Mo](O5)(=O)(=O)(O1)O[Mo]4(=O)(=O)([O]23)O7)(=O)=O)(=O)=O)(=O)=O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Role of Hydrogen-Bonded Interactions in the Crystal Packing of Phenylenediammonium Phosphomolybdates
• Authors of publication: Upreti, Shailesh; Ramanan, A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2066
• a: 12.8483 ± 0.0009 Å
• b: 13.6336 ± 0.001 Å
• c: 19.7751 ± 0.0014 Å
• α: 106.23 ± 0.001°
• β: 96.082 ± 0.001°
• γ: 99.37 ± 0.001°
• Cell volume: 3239.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No