Information card for entry 7104150

Structure parameters

• Formula: C42 H58 N6 O18
• Calculated formula: C42 H58 N6 O18
• SMILES: c12c(OCC(=O)NCC[N+](C)(C)C)cccc2c(ccc1)OCC(=O)NCC[N+](C)(C)C.N1(C(=O)c2c3c(C1=O)ccc1C(=O)N(C(=O)c(c31)cc2)CC(=O)[O-])CC(=O)[O-].O.O.O.O.O.O
• Title of publication: Templated amplification of a naphthalenediimide-based receptor from a donor-acceptor dynamic combinatorial library in water.
• Authors of publication: Au-Yeung, Ho Yu; Pengo, Paolo; Pantoş, G Dan; Otto, Sijbren; Sanders, Jeremy K M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 419 - 421
• a: 8.3691 ± 0.0001 Å
• b: 8.4678 ± 0.0002 Å
• c: 15.9082 ± 0.0003 Å
• α: 85.201 ± 0.001°
• β: 75.792 ± 0.001°
• γ: 83.444 ± 0.001°
• Cell volume: 1083.94 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No