Information card for entry 4063204

Structure parameters

• Chemical name: {η^4^:η^4^-[3~4~]Cyclobutadienophane}(η^5^- methoxycarbonylcyclopentadienyl)(η^5^- cyclopentadienyl)cobalt (5)
• Formula: C32 H36 Co2 O2
• Calculated formula: C32 H36 Co2 O2
• SMILES: [Co]1234567([C]89=[C]%101CCC[C]1%11=[C]%12%13[Co]%14%15%16%17%181([C]%11(CCC8)=[C]%13%14CCC[C]29=[C]3%10CCC%12)[cH]1[cH]%15[cH]%16[cH]%17[c]%181C(=O)OC)[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: Synthesis and Properties of Donor-Acceptor-Substituted Metal-Capped Fourfold-Bridged Cyclobutadienophanes
• Authors of publication: Rolf Gleiter; Rolf Roers; Jörg Classen; Albrecht Jacobi; Gottfried Huttner; Thomas Oeser
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Pages of publication: 147 - 151
• a: 20.022 ± 0.004 Å
• b: 8.155 ± 0.002 Å
• c: 16.421 ± 0.003 Å
• α: 90°
• β: 110.85 ± 0.03°
• γ: 90°
• Cell volume: 2505.7 ± 0.9 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No