Information card for entry 2218194

Structure parameters

• Common name: Guanidinium heptamolybdate monohydrate
• Chemical name: hexaguanidinium heptamolybdate monohydrate
• Formula: C6 H38 Mo7 N18 O25
• Calculated formula: C6 H38 Mo7 N18 O25
• SMILES: [Mo]123(O[Mo]45(O[Mo]67(=O)(=O)[O]24[Mo]248([O]9%10[Mo](O[Mo]9(O[Mo]%10(=O)(=O)(O6)[O]78)(=O)(=O)O2)(=O)(=O)(O1)[O]34)O5)(=O)=O)(=O)=O.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O
• Title of publication: Low-temperature phase of hexaguanidinium heptamolybdate monohydrate
• Authors of publication: Reinoso, Santiago; Dickman, Michael H.; Praetorius, Antonia; Kortz, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m614 - m615
• a: 11.9402 ± 0.0006 Å
• b: 15.9131 ± 0.0009 Å
• c: 19.8223 ± 0.0013 Å
• α: 90°
• β: 92.312 ± 0.004°
• γ: 90°
• Cell volume: 3763.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes