Information card for entry 1515944

Structure parameters

• Formula: C41.5 H29.5 N3 O2.75
• Calculated formula: C41.5 H29 N3 O2.75
• SMILES: O=C(c1cccc(n1)C(=O)NCc1ccc2c3c1ccc1c3c(cc2)ccc1)NCc1ccc2c3c1ccc1c3c(cc2)ccc1.OC.O
• 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: 28.41 ± 0.03 Å
• b: 28.41 ± 0.03 Å
• c: 16.57 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13374 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1974
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.247
• Weighted residual factors for all reflections included in the refinement: 0.2866
• 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