Information card for entry 1555179

Structure parameters

• Formula: C51 H52 N2 O7
• Calculated formula: C51 H52 N2 O7
• SMILES: O=C1N(C(c2c3c(c(c(c2)OC)c2c(cc4c5c2cccc5C(=O)N(C4=O)c2c(C(C)C)cccc2C(C)C)OC)cccc13)=O)c1c(C(C)C)cccc1C(C)C.CO
• Title of publication: 1,1′-Bi(2-naphthol-4,5-dicarboximide)s: blue emissive axially chiral scaffolds with aggregation-enhanced emission properties
• Authors of publication: Chen, Meng-Ting; Zhang, Yang; Vysotsky, Myroslav O.; Lindner, Joachim O.; Li, Meng-Hua; Lin, Mei-Jin; Würthner, Frank
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3731
• a: 12.287 ± 0.0013 Å
• b: 13.2979 ± 0.0016 Å
• c: 27.85 ± 0.004 Å
• α: 86.66 ± 0.013°
• β: 90°
• γ: 90°
• Cell volume: 4542.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2354
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2667
• Weighted residual factors for all reflections included in the refinement: 0.349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No