Information card for entry 7000552

Structure parameters

• Formula: C28 H32 B2 N4 S2
• Calculated formula: C28 H32 B2 N4 S2
• SMILES: B1(N(c2c(cccc2)N1CC)CC)c1sc(cc1)c1sc(B2N(c3c(cccc3)N2CC)CC)cc1
• 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: 8.922 ± 0.0002 Å
• b: 8.298 ± 0.0001 Å
• c: 18.024 ± 0.0004 Å
• α: 90°
• β: 103.113 ± 0.0011°
• γ: 90°
• Cell volume: 1299.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0818
• 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: No
• Has Fobs: No