Information card for entry 4508761

Structure parameters

• Formula: C12 H30 Mo5 N4 O27 P2
• Calculated formula: C12 H30 Mo5 N4 O27 P2
• SMILES: c1(cccc(c1)[NH3+])[NH3+].O=[Mo]123(=O)O[Mo]45(=O)(=O)O[Mo]67([O]8P(=[O]4)(O)[O]1[Mo]1(=O)(O2)([O](P(=[O]7)([O]35)O)[Mo]8(=O)(=O)(O6)O1)=O)(=O)=O.O.O.c1(cc(ccc1)[NH3+])[NH3+].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: 12.3467 ± 0.0017 Å
• b: 18.251 ± 0.002 Å
• c: 15.975 ± 0.002 Å
• α: 90°
• β: 111.794 ± 0.002°
• γ: 90°
• Cell volume: 3342.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No