Information card for entry 7023271

Structure parameters

• Formula: C22 H23 B N2
• Calculated formula: C22 H23 B N2
• SMILES: N1(B(N(c2c1cccc2)c1ccccc1)C(C)(C)C)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: 18.3607 ± 0.0006 Å
• b: 18.3607 ± 0.0006 Å
• c: 27.8834 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8140.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No