Information card for entry 7022334

Structure parameters

• Formula: C26 H30 B Br N2
• Calculated formula: C26 H30 B Br N2
• SMILES: BrB1N(c2c(N1c1c(cc(cc1C)C)C)cc(c(c2)C)C)c1c(cc(cc1C)C)C
• Title of publication: Electrochemical and spectroelectrochemical studies of C-benzodiazaborolyl-ortho-carboranes.
• Authors of publication: Weber, Lothar; Kahlert, Jan; Böhling, Lena; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate; Harder, Rachel A.; Low, Paul J.; Fox, Mark A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 6
• Pages of publication: 2266 - 2281
• a: 29.9617 ± 0.0019 Å
• b: 8.7549 ± 0.0005 Å
• c: 37.433 ± 0.002 Å
• α: 90°
• β: 103.214 ± 0.002°
• γ: 90°
• Cell volume: 9559.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No