Information card for entry 4508762

Structure parameters

• Formula: C18 H36 Mo5 N6 O26 P2
• Calculated formula: C18 H36 Mo5 N6 O26 P2
• SMILES: [Mo]123(=O)([O]4[Mo]5(O[Mo]67([O]8[Mo]9([O]([Mo]([O]1P8(=[O]5)O)(O2)(=O)(=O)O9)P4(=O)O7)(=O)(=O)O6)(=O)=O)(O3)(=O)=O)=O.Nc1c([NH3+])cccc1.[NH3+]c1ccccc1[NH3+].[NH3+]c1c([NH3+])cccc1.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: 14.9375 ± 0.0015 Å
• b: 7.8764 ± 0.0008 Å
• c: 31.028 ± 0.003 Å
• α: 90°
• β: 100.423 ± 0.002°
• γ: 90°
• Cell volume: 3590.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0777
• 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