Information card for entry 7153417

Structure parameters

• Formula: C39 H55 B Br N3 O2
• Calculated formula: C39 H55 B Br N3 O2
• SMILES: c1ccc(C2=CC(c3ccc[nH]3)=[O]B(O2)(c2ccccc2)c2ccccc2)[nH]1.[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 12.662 ± 0.003 Å
• b: 16.559 ± 0.003 Å
• c: 19.055 ± 0.004 Å
• α: 90°
• β: 107.376 ± 0.009°
• γ: 90°
• Cell volume: 3812.9 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No