Information card for entry 7117129

Structure parameters

• Formula: C28 H28 N4 O10
• Calculated formula: C28 H28 N4 O10
• SMILES: O=C(OC)[C@@H](NC(=O)[C@@H](N1C(=O)c2c3c(C1=O)ccc1C(=O)N([C@H](C(=O)N[C@H](C(=O)OC)C)C)C(=O)c(c31)cc2)C)C
• Title of publication: Crystallographic insight-guided nanoarchitectonics and conductivity modulation of an n-type organic semiconductor through peptide conjugation
• Authors of publication: M. Pandeeswar; Harshavardhan Khare; Suryanarayanarao Ramakumar; T. Govindaraju
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8315
• a: 9.9943 ± 0.0015 Å
• b: 14.47 ± 0.002 Å
• c: 18.796 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2718.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No