Information card for entry 1508070

Structure parameters

• Formula: C96 H55 N3 O14 S2
• Calculated formula: C96 H55 N3 O14 S2
• SMILES: O=S1(=O)c2ccc(c3ccc(cc3)S(=O)(=O)c3ccc(cc3)Oc3cccc(c3)N3C(=O)c4c5c6c(C(=O)N(c7cc(ccc7)Oc7ccc1cc7)C(=O)c6cc4)ccc5C3=O)cc2.c12c(ccc3c1c1c(cc2)cccc1cc3)OC(=O)c1c(cccc1)Nc1c(C(=O)Oc2c3c4c(ccc5c4c(cc3)ccc5)cc2)cccc1
• Title of publication: Sequence-selective assembly of tweezer molecules on linear templates enables frameshift-reading of sequence information.
• Authors of publication: Zhu, Zhixue; Cardin, Christine J.; Gan, Yu; Colquhoun, Howard M.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 653 - 660
• a: 28.5423 ± 0.0002 Å
• b: 22.2297 ± 0.0001 Å
• c: 28.8082 ± 0.0002 Å
• α: 90°
• β: 112.759 ± 0.001°
• γ: 90°
• Cell volume: 16855.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2996
• Weighted residual factors for all reflections included in the refinement: 0.3175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No