Information card for entry 4063205

Structure parameters

• Chemical name: {η^4^:η^4^-[3~4~]Cyclobutadienophane}(η^5^- methoxycarbonylcyclopentadienyl)(η^5^- pentamethyl-cyclopentadienyl)cobalt (7)
• Formula: C37 H46 Co2 O2
• Calculated formula: C37 H46 Co2 O2
• SMILES: [Co]1234567([C]89=[C]%101[C]13=[C]29CCC[C]23[Co]9%11%12%13%14%15([C](=[C]3%11CCC1)(CCC%10)[C]=29CCC8)[cH]1[cH]%12[cH]%13[cH]%14[c]%151C(=O)OC)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
• 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: 14.033 ± 0.003 Å
• b: 15.803 ± 0.003 Å
• c: 14.497 ± 0.003 Å
• α: 90°
• β: 109.59 ± 0.03°
• γ: 90°
• Cell volume: 3028.8 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No