Information card for entry 2005956

Structure parameters

• Formula: C12 H38 Mo5 N4 O23 P2
• Calculated formula: C12 H38 Mo5 N4 O23 P2
• SMILES: [Mo]12(O[Mo]34(O[P]5(O[Mo](O2)(O[Mo](O[P](O1)(O3)CC)(O[Mo](=O)(=O)(O5)O4)(=O)=O)(=O)=O)CC)(=O)=O)(=O)=O.O.O.[NH2+]1CC[NH2+]CC1.[NH2+]1CC[NH2+]CC1
• Title of publication: Bis(piperazinium) Pentakis(trioxomolybdo)bis(ethylphosphonate) Dihydrate
• Authors of publication: Harrison, W. T. A.; Dussack, L. L.; Jacobson, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 200 - 202
• a: 14.935 ± 0.004 Å
• b: 12.158 ± 0.006 Å
• c: 17.499 ± 0.009 Å
• α: 90°
• β: 96.3 ± 0.03°
• γ: 90°
• Cell volume: 3158 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.022
• Goodness-of-fit parameter for significantly intense reflections: 2.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No