Information card for entry 7022329

Structure parameters

• Formula: C22 H29 B11 N2
• Calculated formula: C22 H29 B11 N2
• SMILES: N1(B(N(c2c1cc(c(c2)C)C)c1ccccc1)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%152[BH]235[BH]368[BH]59%11[BH]%12%141[BH]%15235)[CH]47%10%13)c1ccccc1
• 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: 10.5999 ± 0.0009 Å
• b: 10.7239 ± 0.0008 Å
• c: 11.4518 ± 0.0009 Å
• α: 77.059 ± 0.004°
• β: 73.511 ± 0.004°
• γ: 86.154 ± 0.004°
• Cell volume: 1216.5 ± 0.17 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: 0.0371
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No