Information card for entry 4106304

Structure parameters

• Formula: C36 H31 B Cl2 N2 O4
• Calculated formula: C36 H31 B Cl2 N2 O4
• SMILES: c1(c2c(c([nH]1)C1=CC(=[O][B]3(O1)Oc1ccccc1O3)c1c3c(c([nH]1)C)CCc1ccccc31)c1c(CC2)cccc1)C.C(Cl)Cl
• 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: 13.336 ± 0.007 Å
• b: 14.772 ± 0.009 Å
• c: 16.318 ± 0.008 Å
• α: 76.813 ± 0.018°
• β: 77.986 ± 0.017°
• γ: 76.877 ± 0.019°
• Cell volume: 3006 ± 3 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: 0.2829
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No