Information card for entry 7230015

Structure parameters

• Formula: C30 H57 Mo12 N6 O40 P
• Calculated formula: C30 H57 Mo12 N6 O40 P
• SMILES: [Mo]1234(=O)O[Mo]567(=O)O[Mo]89(O3)(=O)O[Mo]3%10%11(O[Mo]%12%13(O6)(O[Mo]6%14(O5)(O[Mo]5%15(O1)(=O)O[Mo]1%16(O2)(=O)O[Mo]2%17%18(O[Mo]%19(O5)(O6)(=O)O[Mo](O%12)(=O)(O2)(O3)[O]%18%19=P([O]4%15%16)([O]9%11[Mo](O1)(O8)(O%17)(O%10)=O)[O]7%13%14)=O)=O)=O)=O.n1(c[n+](cc1)C)CCCCCC.n1(c[n+](cc1)C)CCCCCC.n1(c[n+](cc1)C)CCCCCC
• Title of publication: Epimerization of glucose over ionic liquid/phosphomolybdate hybrids: structure‒activity relationship
• Authors of publication: Megías-Sayago, Cristina; Álvarez, Eleuterio; Ivanova, Svetlana; Odriozola, José Antonio
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 1042
• a: 22.3846 ± 0.0003 Å
• b: 20.969 ± 0.0004 Å
• c: 26.0718 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12237.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No