Information card for entry 2239739

Structure parameters

• Chemical name: [μ~2~-η^2^,η^2^-4-Hydroxybut-2-yn-1-yl 2-bromo-2-methylpropanoate-κ^4^<i>C</i>^2^,<i>C</i>^3^:<i>C</i>^2^,<i>C</i>^3^]bis[tricarbonylcobalt(II)](<i>Co</i>—<i>Co</i>)
• Formula: C14 H11 Br Co2 O9
• Calculated formula: C14 H11 Br Co2 O9
• SMILES: OC[C]12=[C]3(COC(=O)C(C)(C)Br)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O]
• Title of publication: Crystal structures of (μ~2~-η^2^,η^2^-4-hydroxybut-2-yn-1-yl 2-bromo-2-methylpropanoate-κ^4^<i>C</i>^2^,<i>C</i>^3^:<i>C</i>^2^,<i>C</i>^3^)bis[tricarbonylcobalt(II)](<i>Co{—</i>Co}) and [μ~2~-η^2^,η^2^-but-2-yne-1,4-diyl bis(2-bromo-2-methylpropanoate)-κ^4^<i>C</i>^2^,<i>C</i>^3^:<i>C</i>^2^,<i>C</i>^3^]bis[tricarbonylcobalt(II)](<i>Co{—</i>Co})
• Authors of publication: McAdam, C. John; Moratti, Stephen C.; Robinson, Brian H.; Simpson, Jim; Stanley, Roderick G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 9 - 13
• a: 7.3887 ± 0.0008 Å
• b: 11.1147 ± 0.0012 Å
• c: 11.7274 ± 0.0013 Å
• α: 78.583 ± 0.006°
• β: 85.239 ± 0.006°
• γ: 76.342 ± 0.006°
• Cell volume: 916.67 ± 0.18 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0973
• 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: Yes