Information card for entry 4022583

Structure parameters

• Formula: C36 H39 B N2
• Calculated formula: C36 H39 B N2
• SMILES: [B]1(n2c(C)c(CC)c(C)c2C(C)=C2C(C)=C(CC)C(C)=[N]12)(C#Cc1ccc(C)cc1)C#Cc1ccc(C)cc1
• Title of publication: Tetrahedral Boron Chemistry for the Preparation of Highly Efficient "Cascatelle" Devices
• Authors of publication: Christine Goze; Gilles Ulrich; Raymond Ziessel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 313 - 322
• a: 9.2673 ± 0.001 Å
• b: 11.443 ± 0.001 Å
• c: 14.65 ± 0.002 Å
• α: 85.49 ± 0.05°
• β: 89.08 ± 0.05°
• γ: 76.81 ± 0.05°
• Cell volume: 1507.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No