Information card for entry 7117128

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)c2c3c4c(cc2)C(=O)N(C(=O)c4ccc3C1=O)[C@@H](C(=O)N[C@@H](C(=O)OC)C)C)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: 9.942 ± 0.005 Å
• b: 14.412 ± 0.005 Å
• c: 18.805 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2694.5 ± 1.8 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: 0.0939
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No