Information card for entry 1548247

Structure parameters

• Formula: C76.5 H58 N2 O6
• Calculated formula: C76.5 H58 N2 O6
• SMILES: OC(=O)c1c(c2ccc(C#C)cc2)cccc1c1ccc(cc1)C#Cc1ccc(cc1)C(=O)N[C@@H]1[C@@H](NC(=O)c2ccc(cc2)C#Cc2ccc(c3c(c(ccc3)c3ccc(cc3)C#C)C(=O)O)cc2)CCCC1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Chirality- and sequence-selective successive self-sorting via specific homo- and complementary-duplex formations
• Authors of publication: Wataru Makiguchi; Junki Tanabe; Hidekazu Yamada; Hiroki Iida; Daisuke Taura; Naoki Ousaka; Eiji Yashima
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7236
• a: 12.65 ± 0.005 Å
• b: 30.179 ± 0.011 Å
• c: 16.608 ± 0.006 Å
• α: 90°
• β: 111.13 ± 0.007°
• γ: 90°
• Cell volume: 5914 ± 4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.1239
• Weighted residual factors for significantly intense reflections: 0.2942
• Weighted residual factors for all reflections included in the refinement: 0.3296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No