Information card for entry 1504747

Structure parameters

• Formula: C27 H29 B F2 N2 O4
• Calculated formula: C27 H29 B F2 N2 O4
• SMILES: F[B]1(F)OC(=CC(=[O]1)c1[nH]c(c(c1CC)CC)c1occc1)c1[nH]c(c2occc2)c(c1CC)CC
• 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: 10.973 ± 0.004 Å
• b: 14.24 ± 0.004 Å
• c: 16.635 ± 0.007 Å
• α: 77.794 ± 0.014°
• β: 77.538 ± 0.015°
• γ: 72.323 ± 0.014°
• Cell volume: 2388.3 ± 1.5 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: 0.0801
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No