Information card for entry 7152282

Structure parameters

• Formula: C48 H57 B Cl3 F2 N5 O2
• Calculated formula: C48 H57 B Cl3 F2 N5 O2
• SMILES: CCc1c(CC)c([nH]c1)C1=CC(c2[nH]cc(CC)c2CC)=[O][B](O1)(F)F.c1ccc2n(c3cccc4n(c5cccc6[n+](c1c2c(c56)c34)CCC)CCC)CCC.C(Cl)Cl.[Cl-]
• Title of publication: Solid-state supramolecular assemblies consisting of planar charged species.
• Authors of publication: Haketa, Yohei; Takayama, Mayumi; Maeda, Hiromitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2603 - 2606
• a: 11.092 ± 0.004 Å
• b: 11.957 ± 0.004 Å
• c: 19.33 ± 0.006 Å
• α: 77.243 ± 0.01°
• β: 82.685 ± 0.013°
• γ: 63.623 ± 0.012°
• Cell volume: 2238.8 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No