Information card for entry 1542447

Structure parameters

• Common name: 28
• Chemical name: Peptidine 28
• Formula: C49 H60 Cl N7 O6 S3
• Calculated formula: C49 H60 Cl N7 O6 S3
• SMILES: [Cl-].N(C1CCCCC1)C(=N\S(=O)(=O)c1ccc(C)cc1)\CN(Cc1ccccc1)/C(=N/S(=O)(=O)C)CN(Cc1ccccc1)/C(=N/S(=O)(=O)C)C[NH+](Cc1ccccc1)Cc1ccccc1
• Title of publication: Peptidines: glycine-amidine-based oligomers for solution- and solid-phase synthesis
• Authors of publication: Vastl, Julian; Kartika, Rendy; Park, Kichul; Cho, Art E.; Spiegel, David A.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3317
• a: 12.9375 ± 0.0002 Å
• b: 11.6146 ± 0.0002 Å
• c: 32.205 ± 0.002 Å
• α: 90°
• β: 94.227 ± 0.007°
• γ: 90°
• Cell volume: 4826.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No