Information card for entry 7107388

Structure parameters

• Formula: C39 H33 B F2 N2 O6
• Calculated formula: C39 H33 B F2 N2 O6
• SMILES: [B]1([O]=C(C=C(c2c(c(c[nH]2)c2ccc(OC)cc2)c2ccc(OC)cc2)O1)c1c(c2ccc(OC)cc2)c(c[nH]1)c1ccc(OC)cc1)(F)F
• 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: 14.7974 ± 0.0004 Å
• b: 20.7489 ± 0.0005 Å
• c: 10.5484 ± 0.0002 Å
• α: 90°
• β: 94.9674 ± 0.0015°
• γ: 90°
• Cell volume: 3226.51 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No