Information card for entry 7219585

Structure parameters

• Formula: C24 H28 Mo12 N12 O42 Si
• Calculated formula: C24 H28 Mo12 N12 O42 Si
• SMILES: [Mo]1234(O[Mo]567([O]89[Mo]%10%11(=O)(O[Mo]%12%13(O[Mo]%14%15(O[Mo]%16%17%18(O[Mo]8(O5)(O[Mo]58([O]%19%20[Mo](O2)(O8)(O[Mo]2%19(O5)(O[Mo]5(O1)(=O)([O]3%12[Si]9%20[O]%14%16[Mo](O5)(O%18)(=O)(O2)O%15)O%13)=O)(=O)O7)(O%17)=O)(=O)O%10)=O)(O%11)=O)(=O)O4)O6)=O)=O.c12c(cccc1)[nH+]n[nH]2.c12c(cccc1)[nH+]n[nH]2.c12c(cccc1)[nH+]n[nH]2.c12c(cccc1)[nH]n[nH+]2.O.O
• Title of publication: Synthesis, structures, and theoretical investigation of three polyoxomolybdate-based compounds: self-assembly, fragment analysis, orbital interaction, and formation mechanism
• Authors of publication: Tong, Yi-Ping; Luo, Guo-Tian; Zhen, Jin; Shen, You; Lin, Yan-Wen
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 2629
• a: 11.6044 ± 0.0004 Å
• b: 13.1169 ± 0.0004 Å
• c: 20.4496 ± 0.0009 Å
• α: 99.347 ± 0.002°
• β: 93.793 ± 0.002°
• γ: 113.837 ± 0.002°
• Cell volume: 2779.28 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No