Information card for entry 2206564

Structure parameters

• Chemical name: 2-(dimethylammonio)ethanaminium hexacosaoxaoctamolybdate dihydrate
• Formula: C8 H32 Mo8 N4 O28
• Calculated formula: C8 H32 Mo8 N4 O28
• SMILES: [Mo]12(=O)([O]3[Mo]456([O]1[Mo]17([O]86[Mo]69([O]%104[Mo]3(O2)(=O)(=O)O[Mo]2%10(O5)(=O)[O]9[Mo]3(O[Mo]459([O]%10[Mo]%11(O2)([O]2[Mo]%12%13%10(=O)[O]%10%14[Mo]2(O%11)(=O)(=O)O[Mo]%10(O%12)(=O)[O]2[Mo]%10(=O)([O]%11[Mo]%142(=O)([O]4%13[Mo]%11(O%10)(=O)(=O)O9)O5)(=O)=O)(=O)=O)=O)([O]6[Mo]8(O3)(=O)(=O)O7)(=O)=O)(=O)O1)=O)=O)(=O)=O.O.O.[NH+](C)(C)CC[NH3+].[NH+](C)(C)CC[NH3+].[NH+](C)(C)CC[NH3+].[NH+](C)(C)CC[NH3+].O.O
• Title of publication: (C~4~H~14~N~2~)~2~[Mo~8~O~26~]·2H~2~O: a new molybdate salt
• Authors of publication: Thorn, Katherine J.; Narducci Sarjeant, Amy; Norquist, Alexander J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1665 - m1667
• a: 7.7451 ± 0.0009 Å
• b: 10.3145 ± 0.001 Å
• c: 10.8614 ± 0.0011 Å
• α: 79.304 ± 0.008°
• β: 70.145 ± 0.01°
• γ: 78.793 ± 0.009°
• Cell volume: 793.79 ± 0.15 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for all reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No