Information card for entry 7023267

Structure parameters

• Formula: C39 H40 B12 Cl2 N4
• Calculated formula: C38 H38 B12 N4
• SMILES: N1(B(N(c2c1cccc2)c1ccccc1)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%13[BH]%145([BH]568[BH]691[BH]%1023[BH]%12%1456)[C]47%11%13B1N(c2c(N1c1ccccc1)cccc2)c1ccccc1)c1ccccc1
• Title of publication: C,C'-bis(benzodiazaborolyl)dicarba-closo-dodecaboranes: synthesis, structures, photophysics and electrochemistry.
• Authors of publication: Weber, Lothar; Kahlert, Jan; Brockhinke, Regina; Böhling, Lena; Halama, Johannes; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate; Nervi, Carlo; Harder, Rachel A.; Fox, Mark A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 30
• Pages of publication: 10982 - 10996
• a: 11.2437 ± 0.0001 Å
• b: 21.5876 ± 0.0003 Å
• c: 16.9579 ± 0.0002 Å
• α: 90°
• β: 102.737 ± 0.0006°
• γ: 90°
• Cell volume: 4014.82 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1053
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2171
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No