Information card for entry 4080774

Structure parameters

• Formula: C42 H45 B3 Co2
• Calculated formula: C42 H45 B3 Co2
• SMILES: [Co]12345678([C]9%10([Co]%11%12%13%14%15%16%17([C]1([B]29%11C)(=[C]3%12([B]4%10%13C)C)C)[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)C)[cH]1[cH]5[cH]6[cH]7[cH]81.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Monocationic μ-Diborolyl Triple-Decker Complexes [CpCo(μ-1,3-C3B2Me5)M(ring)]+: Synthesis, Structures, and Electrochemistry
• Authors of publication: Muratov, Dmitry V.; Romanov, Alexander S.; Timofeeva, Tatiana V.; Siebert, Walter; Corsini, Maddalena; Fedi, Serena; Zanello, Piero; Kudinov, Alexander R.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2713
• a: 17.9558 ± 0.0015 Å
• b: 17.9642 ± 0.0015 Å
• c: 22.2095 ± 0.0019 Å
• α: 95.203 ± 0.002°
• β: 95.103 ± 0.002°
• γ: 96.819 ± 0.002°
• Cell volume: 7047.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No