Information card for entry 7110447

Structure parameters

• Formula: C20 H14 Co2 Ni O6
• Calculated formula: C20 H14 Co3 O6
• SMILES: [Co]12345([Co]6789([Co]%10%111([CH]1=[CH]8[CH]7=[CH]6[CH]3=[CH]2[CH]%11=[CH]%101)(C#[O])(C9=O)C5=O)(C#[O])C4=O)C#[O].c1ccccc1
• Title of publication: Synthesis and X-ray structure of a cluster complex with facial coordination of cyclooctatetraene to a Co2Ni triangle
• Authors of publication: Wadepohl, Hubert; Gebert, Stefan; Merkel, Rüdiger; Pritzkow, Hans
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 4
• Pages of publication: 389
• a: 10.203 ± 0.005 Å
• b: 16.674 ± 0.008 Å
• c: 11.902 ± 0.006 Å
• α: 90 ± 0.03°
• β: 101.19 ± 0.02°
• γ: 90 ± 0.03°
• Cell volume: 1986.3 ± 1.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.079
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No