Information card for entry 4317758

Structure parameters

• Formula: C20 H42 N8 O32 V10
• Calculated formula: C20 H42 N8 O32 V10
• SMILES: c1(C)[nH+]c(c2[nH]c(c([nH+]2)C)C)[nH]c1C.O1[V]2345[O]6[V]789([O]%10%11%125[V]5%13%14%15O[V]%16%10([OH]8)(=O)O[V]8%12([O]2[V]2%10([O]%12%1745[V]41(=O)([OH]2)O[V]6%17([O]7%14)(O[V]%12(O%15)(O%10)(=O)O4)=O)([O]%138)=O)(O[V]%11(O3)(O9)(=O)O%16)=O)=O.O.O.c1(c(C)[nH+]c(c2[nH]c(c([nH+]2)C)C)[nH]1)C.O.O
• Title of publication: New Hydrogen Bond-Supported 3-D Molecular Assembly from Polyoxovanadate and Tetramethylbiimidazole
• Authors of publication: Hitoshi Kumagai; Masashi Arishima; Susumu Kitagawa; Koichi Ymada; Satoshi Kawata; Sumio Kaizaki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1989 - 1992
• a: 12.151 ± 0.004 Å
• b: 13.127 ± 0.008 Å
• c: 13.925 ± 0.01 Å
• α: 90°
• β: 94.9 ± 0.05°
• γ: 90°
• Cell volume: 2213 ± 2 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.221
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections: 0.1933
• Goodness-of-fit parameter for all reflections: 0.995
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No