Information card for entry 7117835

Structure parameters

• Formula: C80 H70 N2 O12
• Calculated formula: C80 H70 N2 O12
• SMILES: C1(=O)c2c3c(C(=O)N1c1c(OC(=O)Cc4c5ccc6c7c5c(cc4)ccc7ccc6)ccc(c1)C(C)(C)CC)ccc1C(=O)N(C(=O)c(c31)cc2)c1c(OC(=O)Cc2c3ccc4c5c3c(cc2)ccc5ccc4)ccc(c1)C(C)(C)CC.O1CCOCC1.O1CCOCC1
• 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: 16.978 ± 0.002 Å
• b: 16.7517 ± 0.0019 Å
• c: 10.8751 ± 0.0013 Å
• α: 90°
• β: 92.952 ± 0.004°
• γ: 90°
• Cell volume: 3088.9 ± 0.6 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: 0.0632
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No