Information card for entry 7023268

Structure parameters

• Formula: C22 H38 B12 N4
• Calculated formula: C22 H38 B12 N4
• SMILES: B1(N(c2c(N1CC)cccc2)CC)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%121[BH]1%13%11[BH]452[C]27%13(B4N(c5c(cccc5)N4CC)CC)[BH]431[BH]682[BH]9%10%124
• 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: 17.4183 ± 0.0001 Å
• b: 8.8992 ± 0.0001 Å
• c: 17.3063 ± 0.0001 Å
• α: 90°
• β: 91.6578 ± 0.0004°
• γ: 90°
• Cell volume: 2681.51 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No