Information card for entry 7120222

Structure parameters

• Formula: C44 H60 Mo12 N14 O44 P
• Calculated formula: C47 H62 Mo12 N14 O45 P
• SMILES: c1[nH]c2ccccc2[nH+]1.c1[nH]c2c(cccc2)[nH+]1.c1[nH]c2ccccc2[nH+]1.c1[nH]c2c(cc[c]c2)[nH+]1.c1[nH]c2c(cccc2)[nH+]1.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.[Mo]1234(=O)O[Mo]567(=O)O[Mo]89%10(=O)O[Mo]%11%12%13(=O)O[Mo]%14%15%16(=O)O[Mo]%17%18%19(=O)O[Mo](=O)(O%14)(O6)([O]78=P67[O]84[Mo](=O)(O3)(O%12)(O[Mo]38(=O)(O2)O[Mo](=O)(O[Mo]2(=O)(O[Mo](=O)(O1)(O5)(O%17)[O]%1872)(O3)O%19)(O%11)(O%15)[O]%13%166)O%10)O9.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: 12.0562 ± 0.0009 Å
• b: 13.016 ± 0.001 Å
• c: 14.7842 ± 0.0011 Å
• α: 115.035 ± 0.0009°
• β: 107.201 ± 0.001°
• γ: 95.3912 ± 0.001°
• Cell volume: 1942.6 ± 0.3 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No