Information card for entry 2218962

Structure parameters

• Chemical name: Trisodium bis{1-[iminio(morpholino)methyl]guanidinium} bis[hexahydrogenhexamolybdoaluminate(III)] chloride icosahydrate
• Formula: C12 H82 Al2 Cl Mo12 N10 Na3 O70
• Calculated formula: C12 H82 Al2 Cl Mo12 N10 Na3 O70
• SMILES: C1CN(CCO1)C(=[NH2+])NC(=[NH2+])N.O.O.O.O.O.O.O.O.[Na+].O.O.[OH]12[Al]3456[OH]7[Mo]89([OH]3[Mo]3([OH]4[Mo]4([OH]5[Mo]5(=O)(=O)(O[Mo]1(=O)(=O)([OH]65)O[Mo]27(=O)(=O)O9)O4)(O3)(=O)=O)(O8)(=O)=O)(=O)=O.[Cl-].O1CCN(CC1)C(=[NH2+])NC(=[NH2+])N.O=[Mo]123(=O)O[Mo]45(=O)(=O)O[Mo]67(=O)(=O)O[Mo]89(=O)(=O)[OH]%10[Mo]%11(=O)(=O)([OH]%12[Mo](=O)(=O)([OH]1[Al]%10%12([OH]68)([OH]47)[OH]25)(O3)O%11)O9.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O
• Title of publication: Trisodium bis{1-[iminio(morpholino)methyl]guanidinium} bis[hexahydrogenhexamolybdoaluminate(III)] chloride icosahydrate
• Authors of publication: Wang, Feng; Cao, Rui-Ge; Pan, Yi-Bing; Liu, Shu-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1069 - m1070
• a: 10.107 ± 0.0006 Å
• b: 11.3869 ± 0.0007 Å
• c: 17.2548 ± 0.001 Å
• α: 81.698 ± 0.001°
• β: 75.314 ± 0.001°
• γ: 77.057 ± 0.001°
• Cell volume: 1864.03 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes