Information card for entry 1515946

Structure parameters

• Formula: C46 H27 N O4
• Calculated formula: C46 H27 N O4
• SMILES: O=C(c1ccccc1Nc1ccccc1C(=O)Oc1ccc2c3c1ccc1c3c(cc2)ccc1)Oc1ccc2c3c1ccc1c3c(cc2)ccc1
• Title of publication: Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule
• Authors of publication: Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu
• Journal of publication: Faraday Discussions
• Year of publication: 2009
• Journal volume: 143
• Pages of publication: 205
• a: 12.7723 ± 0.0003 Å
• b: 16.8766 ± 0.0003 Å
• c: 14.4195 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3108.17 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1047
• 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