Information card for entry 4022804

Structure parameters

• Formula: C57 H47 Cl9 N2 O4
• Calculated formula: C57 H46 Cl9 N2 O4
• SMILES: O=C1N(C(=O)c2ccc3c4c5c(cc1c24)c1ccccc1c1cc2c4c(ccc3c4c51)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Photonic Logic Gates Based on Control of FRET by a Solvatochromic Perylene Bisimide
• Authors of publication: Yongjun Li; Haiyan Zheng; Yuliang Li; Shu Wang; Ziyu Wu; Peng Liu; Zengqiang Gao; Huibiao Liu; Daoben Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2878 - 2885
• a: 11.064 ± 0.002 Å
• b: 38.215 ± 0.008 Å
• c: 12.976 ± 0.003 Å
• α: 90°
• β: 104.53 ± 0.03°
• γ: 90°
• Cell volume: 5310.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.3288
• Weighted residual factors for all reflections included in the refinement: 0.3481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.9 Å
• Diffraction radiation type: synchrotronX-ray(3W1AbeamlineofBSRF)
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No