Information card for entry 7001764

Structure parameters

• Formula: C50 H115 Ga Mo12 N5 O40
• Calculated formula: C50 H115 Ga Mo12 N5 O40
• SMILES: C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.C(#N)C.[Ga]123[O]45[Mo]678(=O)O[Mo]9%104(=O)O[Mo]45(=O)(O6)O[Mo]56%11(=O)O[Mo]%12%13%14(=O)O[Mo](=O)(O5)(O7)(O[Mo]57(=O)(O[Mo]%15%16(=O)(O[Mo](=O)(O5)(O[Mo]5%17(=O)(O[Mo]%18(=O)(O[Mo](=O)(O5)(O6)(O4)[O]2%17%18)(O%15)O%13)O%10)(O9)[O]17%16)O%12)O8)[O]3%11%14
• Title of publication: A route to a Keggin-Type α-[(XIIIO4)Mo12O35(OH)]4− anion through an Anderson-type [XIII(OH)6Mo6O18]3− anion: X = Ga
• Authors of publication: Himeno, Sadayuki; Murata, Satomi; Eda, Kazuo
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 6114
• a: 20.9694 ± 0.0013 Å
• b: 19.1337 ± 0.0012 Å
• c: 50.492 ± 0.003 Å
• α: 90°
• β: 99.926 ± 0.001°
• γ: 90°
• Cell volume: 19955 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No