Information card for entry 7022327

Structure parameters

• Formula: C24 H33 B11 N2
• Calculated formula: C24 H33 B11 N2
• 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%13C(C)(C)C)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: 8.9421 ± 0.0001 Å
• b: 18.1282 ± 0.0003 Å
• c: 32.8942 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5332.29 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No