Information card for entry 4021982

Structure parameters

• Formula: C39 H45 Br3 O3
• Calculated formula: C39 H45 Br3 O3
• SMILES: c12cc(ccc1c1c(C2(CC)CC)c2c3c(cc(cc3)Br)C(c2c2c3c(cc(cc3)Br)C(c12)(CC)CC)(CC)CC)Br.O.O.O
• Title of publication: Acceptor or Donor (Diaryl B or N) Substituted Octupolar Truxene: Synthesis, Structure, and Charge-Transfer-Enhanced Fluorescence
• Authors of publication: Mao-Sen Yuan; Qi Fang; Zhi-Qiang Liu; Jian-Ping Guo; Hong-Yu Chen; Wen-Tao Yu; Gang Xue; Dian-Sheng Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7858 - 7861
• a: 19.732 ± 0.002 Å
• b: 19.732 ± 0.002 Å
• c: 19.732 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7683.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No