Information card for entry 7000551

Structure parameters

• Formula: C24 H30 B2 N4 S
• Calculated formula: C24 H30 B2 N4 S
• SMILES: s1c(B2N(c3c(N2CC)cccc3)CC)ccc1B1N(c2c(N1CC)cccc2)CC
• Title of publication: Synthetic, structural, photophysical and computational studies of π-conjugated bis- and tris-1,3,2-benzodiazaboroles and related bis(boryl) dithiophenes
• Authors of publication: Weber, Lothar; Werner, Vanessa; Fox, Mark A.; Marder, Todd B.; Schwedler, Stefanie; Brockhinke, Andreas; Stammler, Hans-Georg; Neumann, Beate
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 8
• Pages of publication: 1339
• a: 10.054 ± 0.0001 Å
• b: 11.463 ± 0.0002 Å
• c: 11.985 ± 0.0002 Å
• α: 73.556 ± 0.0007°
• β: 68.392 ± 0.0007°
• γ: 66.531 ± 0.0007°
• Cell volume: 1162.79 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No