Information card for entry 7053187

Structure parameters

• Formula: C27 H42 Mo12 N3 O40 P
• Calculated formula: C27 H42 Mo12 N3 O40 P
• SMILES: [Mo]1234([O]56[Mo]78(O2)(O[Mo]25(O3)(O[Mo]359([O]%10%11[Mo]%12(O4)(O[Mo]4%13([O]%14%15[Mo]%16(=O)(O4)(O7)O[Mo]47([O]%17([Mo]%18(=O)(O[Mo]%14(O[Mo]%10(O%18)(O9)(O%12)=O)(O%16)(O%13)=O)(O4)O[Mo]%17(O7)(O5)(O2)=O)=P6%11%15)(O8)=O)(O1)=O)(O3)=O)=O)=O)=O)=O.[n+]1(ccccc1)CCCC.[n+]1(ccccc1)CCCC.[n+]1(ccccc1)CCCC
• Title of publication: Investigation of induction times, activity, selectivity, interface and mass transport in solvent-free epoxidation by H2O2 and TBHP: a study with organic salts of the [PMo12O40]3− anion
• Authors of publication: Guérin, Béatrice; Fernandes, Daniel Mesquita; Daran, Jean-Claude; Agustin, Dominique; Poli, Rinaldo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 11
• Pages of publication: 3466
• a: 11.9672 ± 0.0003 Å
• b: 18.6128 ± 0.0004 Å
• c: 24.142 ± 0.0005 Å
• α: 90°
• β: 96.754 ± 0.002°
• γ: 90°
• Cell volume: 5340.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No