Information card for entry 7117840

Structure parameters

• Formula: C40 H38 N2 O8
• Calculated formula: C40 H38 N2 O8
• SMILES: C1(=O)c2c3c(C(=O)N1c1c(OC(=O)C)ccc(c1)C(CC)(C)C)ccc1C(=O)N(C(=O)c(c31)cc2)c1c(OC(=O)C)ccc(c1)C(C)(C)CC
• Title of publication: Solvent-induced reversible solid-state colour change of an intramolecular charge-transfer complex
• Authors of publication: Ping Li; Josef M. Maier; Jungwun Hwang; Mark D. Smith; Jeanette A. Krause; Brian T. Mullis; Sharon M. S. Strickland; Ken D. Shimizu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14809
• a: 9.0743 ± 0.0016 Å
• b: 15.186 ± 0.003 Å
• c: 12.46 ± 0.002 Å
• α: 90°
• β: 106.575 ± 0.003°
• γ: 90°
• Cell volume: 1645.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No