Information card for entry 7035678

Structure parameters

• Formula: C20 H32 B2 Co2 Se2
• Calculated formula: C20 H32 B2 Co2 Se2
• SMILES: [Co]1234567([Se]8[Co]9%10%11%12%13%14([Se]1[BH]3%10[BH]289)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
• 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: 10.3512 ± 0.0008 Å
• b: 16.2372 ± 0.001 Å
• c: 14.103 ± 0.0009 Å
• α: 90°
• β: 110.064 ± 0.002°
• γ: 90°
• Cell volume: 2226.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No