Information card for entry 7117127

Structure parameters

• Formula: C34 H42 N4 O11 S
• Calculated formula: C36 H48 N4 O12 S2
• SMILES: C1(=O)c2ccc3C(=O)N(C(=O)c4ccc(C(=O)N1C(C(=O)NC(C(=O)OC)(C)C)(C)C)c2c34)C(C(=O)NC(C(=O)OC)(C)C)(C)C.O=S(C)C.O=S(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: 8.6053 ± 0.0013 Å
• b: 18.642 ± 0.003 Å
• c: 12.19 ± 0.002 Å
• α: 90°
• β: 98.319 ± 0.005°
• γ: 90°
• Cell volume: 1934.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1781
• 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