Information card for entry 4023560

Structure parameters

• Common name: CT
• Chemical name: CT
• Formula: C62 H74.5 N15.5 O14
• Calculated formula: C56 H58 N10 O14
• SMILES: C1N2[C@@]3(N(C(=O)N4[C@@]3(N(C2=O)Cc2c(C4)c(C)cc(c2C)NC(=O)c2ccccc2)C(=O)OCC)CN2[C@@]3(N1C(=O)N1[C@@]3(N(C2=O)Cc2c(C1)c(C)cc(c2C)NC(=O)c1ccccc1)C(=O)OCC)C(=O)OCC)C(=O)OCC.C1N2[C@]3(N(C(=O)N4[C@]3(N(C2=O)Cc2c(C4)c(C)cc(c2C)NC(=O)c2ccccc2)C(=O)OCC)CN2[C@]3(N1C(=O)N1[C@]3(N(C2=O)Cc2c(C1)c(C)cc(c2C)NC(=O)c1ccccc1)C(=O)OCC)C(=O)OCC)C(=O)OCC
• Title of publication: Self-Sorting Molecular Clips
• Authors of publication: Soumyadip Ghosh; Anxin Wu; James C. Fettinger; Peter Y. Zavalij; Lyle Isaacs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5915 - 5925
• a: 16.7331 ± 0.001 Å
• b: 11.8298 ± 0.0007 Å
• c: 16.488 ± 0.001 Å
• α: 90°
• β: 104.605 ± 0.001°
• γ: 90°
• Cell volume: 3158.3 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No