Information card for entry 1506650

Structure parameters

• Formula: C39 H33 N9 O10
• Calculated formula: C39 H33 N9 O10
• SMILES: C1(=O)c2c(C(=O)N1c1c(cccc1C)C(=O)O)cc1c(c2)C(=O)N(C1=O)c1c(cccc1C(=O)O)C.c1n(c2c(c(ncn2)N)n1)CC(=O)OCC.C(#N)C.C(#N)C
• Title of publication: Conformationally imprinted receptors: atropisomers with "write", "save", and "erase" recognition properties.
• Authors of publication: Degenhardt, 3rd, Charles F; Lavin, Judith M.; Smith, Mark D.; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 4079 - 4081
• a: 13.6057 ± 0.0009 Å
• b: 19.0409 ± 0.0012 Å
• c: 14.9447 ± 0.001 Å
• α: 90°
• β: 102.454 ± 0.001°
• γ: 90°
• Cell volume: 3780.5 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1087
• 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: No
• Has Fobs: No