Information card for entry 4325676

Structure parameters

• Formula: C72 H120 Mo12 N18 O40 Si
• Calculated formula: C72 H126 Mo12 N18 O40 Si
• SMILES: c1(c(c(c(c(c1C)C)[NH3+])C)C)[NH3+].[NH3+]c1c(c(c([NH3+])c(c1C)C)C)C.N#CC.N#CC.O1[Mo]234(=O)O[Mo]567(=O)O[Mo]89%10([O]%116[Si]6%12[O]%13%14[Mo]%15(O2)(O5)(=O)O[Mo]2%14(O[Mo]5%13(O%15)(=O)O[Mo]%13%141(O[Mo]1(O[Mo]%15%16(O[Mo]%17(O[Mo](O2)(O%10)(=O)(O%15)[O]%12%16%17)(=O)(O%13)O5)(=O)O[Mo]%11(=O)(O7)(O9)O1)(=O)(O3)[O]46%14)=O)(=O)O8)=O.c1(c(c(c(c(c1C)C)[NH3+])C)C)[NH3+].c1(c(c(c(c(c1C)C)[NH3+])C)C)[NH3+].[NH3+]c1c(c(c([NH3+])c(c1C)C)C)C.[NH3+]c1c(c(c([NH3+])c(c1C)C)C)C.N#CC.N#CC.N#CC.N#CC
• Title of publication: Hydrogen-Bonded Assemblies of Two-Electron Reduced Mixed-Valence [XMo12O40] (X = P and Si) withp-Phenylenediamines
• Authors of publication: Tomoyuki Akutagawa; Fumito Kudo; Ryo Tsunashima; Shin-ichiro Noro; Leroy Cronin; Takayoshi Nakamura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6711 - 6718
• a: 28.649 ± 0.003 Å
• b: 28.649 ± 0.003 Å
• c: 20.48 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14557 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No