Information card for entry 4029942

Structure parameters

• Formula: C41 H30 N6 O4
• Calculated formula: C41 H30 N6 O4
• SMILES: C1(=O)c2cc3CN4CN(c3c3c2c(C(=O)N1CCc1ccncc1)ccc3)Cc1cc2C(=O)N(C(=O)c3c2c(c41)ccc3)CCc1ccncc1
• Title of publication: Supramolecular Approach to Enantioselective DNA Recognition Using Enantiomerically Resolved Cationic 4-Amino-1,8-naphthalimide-Based Tröger's Bases.
• Authors of publication: Banerjee, Swagata; Bright, Sandra A.; Smith, Jayden A.; Burgeat, Jeremy; Martinez-Calvo, Miguel; Williams, D. Clive; Kelly, John M.; Gunnlaugsson, Thorfinnur
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9272 - 9283
• a: 16.672 ± 0.0012 Å
• b: 9.9486 ± 0.0007 Å
• c: 18.7198 ± 0.0013 Å
• α: 90°
• β: 90.02°
• γ: 90°
• Cell volume: 3104.9 ± 0.4 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No