Information card for entry 7000556

Structure parameters

• Formula: C58 H65 B3 Cl8 N6
• Calculated formula: C58 H65 B3 Cl8 N6
• 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: 12.3528 ± 0.0012 Å
• b: 14.9195 ± 0.0014 Å
• c: 18.265 ± 0.002 Å
• α: 114.039 ± 0.007°
• β: 96.11 ± 0.009°
• γ: 101.902 ± 0.009°
• Cell volume: 2939 ± 0.6 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: 0.0942
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No