Information card for entry 1504748

Structure parameters

• Formula: C27 H29 B F2 N2 O2 S2
• Calculated formula: C27 H29 B F2 N2 O2 S2
• SMILES: c1(c(c(c(C2=CC(c3c(c(c(c4cccs4)[nH]3)CC)CC)=[O][B](O2)(F)F)[nH]1)CC)CC)c1cccs1
• 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: 18.575 ± 0.005 Å
• b: 9.0099 ± 0.0018 Å
• c: 30.916 ± 0.009 Å
• α: 90°
• β: 104.86 ± 0.012°
• γ: 90°
• Cell volume: 5001 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No