Information card for entry 7111716

Structure parameters

• Formula: C31 H33 B F2 N2 O8
• Calculated formula: C31 H33 B F2 N2 O8
• SMILES: [B]1(F)([O]=C(C=C(c2ccc(c3cc(OC)c(OC)c(OC)c3)n2C)O1)c1ccc(n1C)c1cc(OC)c(OC)c(OC)c1)F
• 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: 29.464 ± 0.014 Å
• b: 7.038 ± 0.004 Å
• c: 13.928 ± 0.01 Å
• α: 90°
• β: 102.28 ± 0.02°
• γ: 90°
• Cell volume: 2822 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoK?
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No