Information card for entry 7101745

Structure parameters

• Formula: C52 H92 Mn2 Si4
• Calculated formula: C52 H92 Mn2 Si4
• SMILES: [cH]12[cH]3[c]45[c]67[Mn]89%10%11%12135([Mn]13(C4([Si](C(C)C)(C(C)C)C(C)C)[CH]1=C7)[CH]1=C[c]4%12[c]%11([cH]%10[cH]9[c]84[Si](C(C)C)(C(C)C)C(C)C)C31[Si](C(C)C)(C(C)C)C(C)C)[c]26[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Mn2 bis(pentalene): a mixed-spin bimetallic with two extremes of bonding within the same molecule.
• Authors of publication: Balazs, Gabor; Cloke, F Geoffrey N; Harrison, Andrew; Hitchcock, Peter B; Green, Jennifer; Summerscales, Owen T
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 873 - 875
• a: 20.5816 ± 0.0009 Å
• b: 20.9291 ± 0.0011 Å
• c: 12.3807 ± 0.0004 Å
• α: 90°
• β: 94.419 ± 0.003°
• γ: 90°
• Cell volume: 5317.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No