Information card for entry 7107389

Structure parameters

• Formula: C15 H17 B F2 N2 O6
• Calculated formula: C15 H17 B F2 N2 O6
• SMILES: F[B]1(F)OC(=c2[nH+]cc(OC)c2OC)C=C(O1)c1[nH]cc(OC)c1OC
• 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: 8.03 ± 0.005 Å
• b: 9.349 ± 0.005 Å
• c: 11.595 ± 0.005 Å
• α: 85.3 ± 0.019°
• β: 72.98 ± 0.02°
• γ: 81.74 ± 0.02°
• Cell volume: 823 ± 0.8 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: 0.0501
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No