Information card for entry 4106303

Structure parameters

• Formula: C57 H59 B N2 O4
• Calculated formula: C57 H59 B N2 O4
• SMILES: c12c(c(cc3ccccc13)c1ccccc1)O[B]1(Oc3c2c2c(cc3c3ccccc3)cccc2)[O]=C(c2c(c(c[nH]2)CC)CC)C=C(c2c(c(c[nH]2)CC)CC)O1.CCCCCC
• Title of publication: Chemical-Stimuli-Controllable Circularly Polarized Luminescence from Anion-Responsive π-Conjugated Molecules
• Authors of publication: Hiromitsu Maeda; Yuya Bando; Konomi Shimomura; Ippei Yamada; Masanobu Naito; Kazuyuki Nobusawa; Hiroyuki Tsumatori; Tsuyoshi Kawai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 9266 - 9269
• a: 9.074 ± 0.002 Å
• b: 21.105 ± 0.005 Å
• c: 12.299 ± 0.004 Å
• α: 90°
• β: 105.218 ± 0.01°
• γ: 90°
• Cell volume: 2272.7 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No