Information card for entry 7153420

Structure parameters

• Formula: C59 H79 B Cl N3 O2
• Calculated formula: C59 H79 B Cl N3 O2
• SMILES: c1(c(c(c(C2=CC(c3c(c(c(c4ccccc4)[nH]3)CC)CC)=[O][B](O2)(c2ccccc2)c2ccccc2)[nH]1)CC)CC)c1ccccc1.[Cl-].[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: 8.475 ± 0.003 Å
• b: 23.006 ± 0.006 Å
• c: 13.458 ± 0.003 Å
• α: 90°
• β: 98.08 ± 0.01°
• γ: 90°
• Cell volume: 2597.9 ± 1.3 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: 0.0581
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No