Information card for entry 2213187

Structure parameters

• Chemical name: Poly[tris(<i>p</i>-xylylenediaminium) [tetradeca-μ-oxo- hexadecanonamolybdate(VI)] dihydrate]
• Formula: C24 H46 Mo9 N6 O32
• Calculated formula: C24 H46 Mo9 N6 O32
• SMILES: [Mo]123(=O)(=O)O[Mo]45([O]62[Mo]278([O]1[Mo]1([O]7[Mo]7(O1)(O[Mo]1(O2)(=O)(=O)[O]2[Mo]6([O]871)(O3)(=O)[O]4[Mo]2(=O)(=O)O5)(=O)=O)(=O)(=O)O[Mo](=O)(O[Mo]12([O]3[Mo]45(=O)(=O)O[Mo]67([O]84[Mo]493(O[Mo]3%10(=O)(=O)O[Mo]([O]14)(O2)([O]9%10[Mo]18([O]3[Mo]([O]61)(=O)(=O)(O7)O[Mo](=O)(=O)[O])(O5)=O)(=O)=O)=O)(=O)=O)(=O)=O)=O)=O)(=O)=O.O.[NH3+]Cc1ccc(cc1)C[NH3+].[NH3+]Cc1ccc(cc1)C[NH3+].O.[NH3+]Cc1ccc(cc1)C[NH3+].O.[NH3+]Cc1ccc(cc1)C[NH3+].[NH3+]Cc1ccc(cc1)C[NH3+].O.[NH3+]Cc1ccc(cc1)C[NH3+]
• Title of publication: Poly[tris(<i>p</i>-xylylenediaminium) [tetradeca-μ-oxo-hexadecanonamolybdate(VI)] dihydrate]
• Authors of publication: Nelson, James H.; Narducci Sarjeant, Amy; Norquist, Alexander J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1442 - m1444
• a: 16.85 ± 0.003 Å
• b: 13.656 ± 0.003 Å
• c: 21.441 ± 0.004 Å
• α: 90°
• β: 105.908 ± 0.015°
• γ: 90°
• Cell volume: 4744.7 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 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: 0.04
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8603
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes