Information card for entry 7120217

Structure parameters

• Formula: C47 H63 Mo12 N14 O45 P
• Calculated formula: C47 H63 Mo12 N14 O45 P
• SMILES: c1[nH]c2ccccc2[nH+]1.c1[nH]c2ccccc2[nH+]1.c1[nH]c2ccccc2[nH+]1.c1[nH]c2ccccc2[nH+]1.c1[nH]c2ccccc2[nH+]1.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.P123=[O]45[Mo]678(O[Mo]9%104(O[Mo]4%11%12(O[Mo]%13%14(O[Mo]%15%16(O[Mo]%17%18(=O)(O6)O[Mo]6%19%20(=O)O[Mo]5(O9)(=O)(O[Mo]5(=O)(O[Mo]9(O4)(O[Mo](=O)(O6)(O[Mo](O%13)(=O)(O9)(O%15)[O]1%14%16)(O%17)[O]3%18%20)(=O)[O]2%125)(O%11)O%19)O8)(=O)O7)(=O)O%10)=O)=O)=O.O
• Title of publication: A dielectric anomaly observed for doubly reduced mixed-valence polyoxometalate
• Authors of publication: Nakamura, Ippei; Tsunashima, Ryo; Nishihara, Sadafumi; Inoue, Katsuya; Akutagawa, Tomoyuki
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.0226 ± 0.0007 Å
• b: 12.9527 ± 0.0008 Å
• c: 14.7191 ± 0.0009 Å
• α: 114.832 ± 0.0007°
• β: 107.053 ± 0.0007°
• γ: 95.6588 ± 0.0008°
• Cell volume: 1922.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No