Information card for entry 7153419

Structure parameters

• Formula: C51 H63 B Br N3 O2
• Calculated formula: C51 H63 B Br N3 O2
• Title of publication: Modification at a boron unit: tuning electronic and optical properties of pi-conjugated acyclic anion receptors.
• Authors of publication: Maeda, Hiromitsu; Takayama, Mayumi; Kobayashi, Kazuki; Shinmori, Hideyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4308 - 4315
• a: 13.723 ± 0.003 Å
• b: 14.488 ± 0.002 Å
• c: 23.592 ± 0.005 Å
• α: 90°
• β: 103.643 ± 0.008°
• γ: 90°
• Cell volume: 4558.2 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1549
• Residual factor for significantly intense reflections: 0.1291
• Weighted residual factors for significantly intense reflections: 0.3975
• Weighted residual factors for all reflections included in the refinement: 0.4262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.795
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No