Information card for entry 7014907

Structure parameters

• Formula: C52 H52 B2 N2 S2
• Calculated formula: C52 H52 B2 N2 S2
• SMILES: [B]1(c2c(cc(cc2C)C)C)([n]2c3sc4c5ccccc5[B](c5c(cc(cc5C)C)C)([n]4c3sc2c2ccccc12)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Diboron-containing fluorophores with extended ladder-type π-conjugated skeletons.
• Authors of publication: Li, Di; Zhang, Zuolun; Zhao, Shanshan; Wang, Yue; Zhang, Hongyu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1279 - 1285
• a: 9.0889 ± 0.0018 Å
• b: 14.676 ± 0.003 Å
• c: 16.295 ± 0.003 Å
• α: 90°
• β: 94.18 ± 0.03°
• γ: 90°
• Cell volume: 2167.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2464
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No