Information card for entry 7111715

Structure parameters

• Formula: C30 H31 B F2 N2 O8
• Calculated formula: C30 H31 B F2 N2 O8
• SMILES: c1(ccc(n1C)C1=CC(c2ccc([nH]2)c2cc(c(c(c2)OC)OC)OC)=[O][B](O1)(F)F)c1cc(c(c(c1)OC)OC)OC
• Title of publication: Discotic columnar mesophases derived from ‘rod-like’π-conjugated anion-responsive acyclic oligopyrroles
• Authors of publication: Maeda, Hiromitsu; Terashima, Yoshitaka; Haketa, Yohei; Asano, Atsushi; Honsho, Yoshihito; Seki, Shu; Shimizu, Masahiro; Mukai, Hidetomo; Ohta, Kazuchika
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 4559 - 4561
• a: 12.997 ± 0.002 Å
• b: 13.014 ± 0.003 Å
• c: 33.825 ± 0.008 Å
• α: 90°
• β: 96.658 ± 0.008°
• γ: 90°
• Cell volume: 5683 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoK?
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No