Information card for entry 4338236

Structure parameters

• Formula: C28 H91 Al3 N7 Na O62 P2 W15
• Calculated formula: C28 H91 Al3 N7 Na O62 P2 W15
• SMILES: [W]1234(O[Al]567([OH][Al]89%10([OH][Al]%11%12([OH]5)([OH2])O[W]5%13%14([O]%15[W]%16(O9)(O[W]9(O8)([O]1=P%15([O]7%10%12)[O]1[W]7(O%11)(O%13)(O[W]1(O6)(O3)(=O)O[W]136(O[W]8%10(O7)(O[W]7%11(O%14)(O[W]%12%13(O%16)(O[W]%14%15(O9)(O[W]9(O4)(O1)(=O)[O]%14=P([O]7%12)([O]38)[O]13[W]4(O9)(O6)(O[W]1(O%15)(O%13)(O[W]3(O%11)(O%10)(O4)=O)=O)=O)=O)=O)=O)=O)=O)=O)(O2)=O)(O5)=O)=O)O)O)=O.[Na+].[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C
• Title of publication: Syntheses and Molecular Structures of Monomeric and Hydrogen-Bonded Dimeric Dawson-Type Trialuminum-Substituted Polyoxotungstates Derived under Acidic and Basic Conditions.
• Authors of publication: Kato, Chika Nozaki; Kashiwagi, Toshifumi; Unno, Wataru; Nakagawa, Miyuki; Uno, Hidemitsu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4824 - 4832
• a: 58.56 ± 0.03 Å
• b: 14.871 ± 0.007 Å
• c: 25.739 ± 0.013 Å
• α: 90°
• β: 114.237 ± 0.006°
• γ: 90°
• Cell volume: 20439 ± 18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.1055
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No