Information card for entry 7153415

Structure parameters

• Formula: C41 H39 B N2 O4
• Calculated formula: C41 H39 B N2 O4
• SMILES: c1ccccc1c1ccc(C2=CC(c3ccc(c4ccccc4)[nH]3)=[O][B](c3ccccc3)(c3ccccc3)O2)[nH]1.CC(=O)C.CC(=O)C
• 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: 10.102 ± 0.002 Å
• b: 18.284 ± 0.005 Å
• c: 18.278 ± 0.004 Å
• α: 90°
• β: 95.046 ± 0.01°
• γ: 90°
• Cell volume: 3363 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No