Information card for entry 1504749

Structure parameters

• Formula: C43 H67 B Cl F2 N5 O2
• Calculated formula: C43 H67 B Cl F2 N5 O2
• SMILES: [B]1(OC(=CC(=[O]1)c1[nH]c(c(c1CC)CC)c1[nH]ccc1)c1[nH]c(c(c1CC)CC)c1[nH]ccc1)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Heteroaryl-substituted C3-bridged oligopyrroles: potential building subunits of anion-responsive pi-conjugated oligomers.
• Authors of publication: Maeda, Hiromitsu; Mihashi, Yuta; Haketa, Yohei
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 15
• Pages of publication: 3179 - 3182
• a: 8.761 ± 0.003 Å
• b: 19.396 ± 0.006 Å
• c: 25.376 ± 0.007 Å
• α: 90°
• β: 100.935 ± 0.011°
• γ: 90°
• Cell volume: 4234 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No