Information card for entry 4026356

Structure parameters

• Formula: C35 H37 B N2 O2 S2
• Calculated formula: C35 H37 B N2 O2 S2
• SMILES: s1c(ccc1CC)c1n2c(c3c1cc(OC)cc3)C=c1[n](c(c3sc(cc3)CC)c3c1ccc(OC)c3)[B]2(CC)CC
• Title of publication: Chemistry at Boron: Synthesis and Properties of Red to Near-IR Fluorescent Dyes Based on Boron-Substituted Diisoindolomethene Frameworks
• Authors of publication: Gilles Ulrich; Sébastien Goeb; Antoinette De Nicola; Pascal Retailleau; Raymond Ziessel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4489 - 4505
• a: 11.602 ± 0.003 Å
• b: 22.532 ± 0.005 Å
• c: 13.602 ± 0.004 Å
• α: 90°
• β: 118.34 ± 0.02°
• γ: 90°
• Cell volume: 3129.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No