Information card for entry 2205495

Structure parameters

• Chemical name: 2,5-dimethylpiperazinediium β-octamolybdate
• Formula: C12 H32 Mo8 N4 O26
• Calculated formula: C12 H32 Mo8 N4 O26
• SMILES: [NH2+]1[C@@H](C[NH2+][C@H](C1)C)C.[NH2+]1[C@@H](C[NH2+][C@H](C1)C)C.O=[Mo]123([O]4[Mo]567([O]8[Mo]9%10(=O)(=O)O[Mo]%11%12([O]%1359[Mo]5([O]2[Mo]4%13(=O)(=O)O%12)([O]237[Mo]8([O]%105)(=O)(O[Mo]2(O1)(O6)(=O)=O)=O)(=O)O%11)(=O)=O)=O)=O
• Title of publication: (C~6~H~16~N~2~)~2~[Mo~8~O~26~]: a new β-octamolybdate salt
• Authors of publication: Muller, Eric A.; Narducci Sarjeant, Amy; Norquist, Alexander J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: m730 - m732
• a: 11.045 ± 0.0011 Å
• b: 12.3699 ± 0.0011 Å
• c: 13.0539 ± 0.0015 Å
• α: 90°
• β: 113.148 ± 0.01°
• γ: 90°
• Cell volume: 1639.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8516
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No