Information card for entry 7041172

Structure parameters

• Formula: C76 H142 B2 Mn Mo6 N5 O28
• Calculated formula: C76 H142 B2 Mn Mo6 N5 O28
• SMILES: B1(c2c(/C=N/C34C[O]56[Mn]789%10[O]%11(C4)[Mo]4%12(O[Mo]%13%11(O[Mo]%115(O[Mo]56([O]69CC(C[O]84[Mo]4([O]7(C3)[Mo]6(O4)(O5)(=O)=O)(O%12)(=O)=O)(C[O]%10%13%11)/N=C/c3ccccc3B3OCCCO3)(=O)=O)(=O)=O)(=O)=O)(=O)=O)cccc2)OCCCO1.C(CCC)[N+](CCCC)(CCCC)CCCC.C(C[N+](CCCC)(CCCC)CCCC)CC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Boronic acid and boronic ester containing polyoxometalates.
• Authors of publication: Karoui, Hedi; Ritchie, Chris
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 18838 - 18841
• a: 35.796 ± 0.003 Å
• b: 13.2361 ± 0.0003 Å
• c: 25.8822 ± 0.0019 Å
• α: 90°
• β: 128.966 ± 0.012°
• γ: 90°
• Cell volume: 9534.7 ± 1.9 ų
• Cell temperature: 284.17 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No