Information card for entry 7107386

Structure parameters

• Formula: C32 H33 B F2 N2 O11
• Calculated formula: C32 H33 B F2 N2 O11
• SMILES: O1[B](OC(C=C1c1[nH]cc2c1[C@@H]1CC[C@H]2C(=C1C(=O)OC)C(=O)OC)=c1[nH+]cc2c1[C@@H]1CC[C@H]2C(=C1C(=O)OC)C(=O)OC)(F)F.OC.O1[B](OC(C=C1c1[nH]cc2c1[C@H]1CC[C@@H]2C(=C1C(=O)OC)C(=O)OC)=c1[nH+]cc2c1[C@H]1CC[C@@H]2C(=C1C(=O)OC)C(=O)OC)(F)F.OC
• Title of publication: Charge-based and charge-free molecular assemblies comprising p-extended derivatives of anion-responsive acyclic oligopyrroles
• Authors of publication: Yuya Bando; Shohei Sakamoto; Ippei Yamada; Yohei Haketa; Hiromitsu Maeda
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2301
• a: 10.818 ± 0.002 Å
• b: 20.488 ± 0.006 Å
• c: 14.235 ± 0.003 Å
• α: 90°
• β: 92.575 ± 0.008°
• γ: 90°
• Cell volume: 3151.8 ± 1.3 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: 0.0658
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No