Information card for entry 7153416

Structure parameters

• Formula: C43 H43 B N2 O2
• Calculated formula: C43 H43 B N2 O2
• SMILES: O1C(=CC(=[O][B]1(c1ccccc1)c1ccccc1)c1[nH]c(c2ccccc2)c(c1CC)CC)c1[nH]c(c2ccccc2)c(c1CC)CC
• 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: 9.827 ± 0.004 Å
• b: 11.506 ± 0.003 Å
• c: 15.784 ± 0.005 Å
• α: 78.919 ± 0.011°
• β: 88.635 ± 0.014°
• γ: 77.553 ± 0.013°
• Cell volume: 1710 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No