Information card for entry 7107387

Structure parameters

• Formula: C35 H25 B F2 N2 O2
• Calculated formula: C35 H25 B F2 N2 O2
• SMILES: c1c(c(c([nH+]1)=C1C=C(c2c(c(c[nH]2)c2ccccc2)c2ccccc2)O[B](O1)(F)F)c1ccccc1)c1ccccc1
• 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: 10.81 ± 0.004 Å
• b: 11.458 ± 0.005 Å
• c: 12.236 ± 0.006 Å
• α: 101.958 ± 0.018°
• β: 107.036 ± 0.017°
• γ: 99.465 ± 0.015°
• Cell volume: 1375.9 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1039
• 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