Information card for entry 7035679

Structure parameters

• Formula: C13 H17 B2 Co Fe O3 Se2
• Calculated formula: C13 H17 B2 Co Fe O3 Se2
• SMILES: [Co]1234567([c]8([c]1([c]2([c]3([c]48C)C)C)C)C)[Se]1[Fe]23(C#[O])(C#[O])(C#[O])[Se]5[BH]73[BH]612
• Title of publication: Synthesis and chemistry of the open-cage cobaltaheteroborane cluster [{(η(5)-C5Me5)Co}2B2H2Se2]: a combined experimental and theoretical study.
• Authors of publication: Barik, Subrat Kumar; Dorcet, Vincent; Roisnel, Thierry; Halet, Jean-François; Ghosh, Sundargopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14403 - 14410
• a: 8.2464 ± 0.0004 Å
• b: 23.0294 ± 0.0011 Å
• c: 9.655 ± 0.0005 Å
• α: 90°
• β: 108.887 ± 0.002°
• γ: 90°
• Cell volume: 1734.86 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No