Information card for entry 7000554

Structure parameters

• Formula: C48 H51 B3 N6 S3
• Calculated formula: C48 H51 B3 N6 S3
• SMILES: s1c(B2N(c3c(N2CC)cccc3)CC)ccc1c1cc(c2sc(B3N(c4c(N3CC)cccc4)CC)cc2)cc(c2sc(B3N(c4c(N3CC)cccc4)CC)cc2)c1
• 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: 9.593 ± 0.0004 Å
• b: 15.6949 ± 0.0006 Å
• c: 16.9783 ± 0.0008 Å
• α: 117.317 ± 0.002°
• β: 96.944 ± 0.003°
• γ: 91.638 ± 0.003°
• Cell volume: 2244.28 ± 0.17 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: 0.0685
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No