Information card for entry 7117836

Structure parameters

• Formula: C74 H58 Cl4 N2 O8
• Calculated formula: C74 H58 Cl4 N2 O8
• 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: 17.1824 ± 0.0009 Å
• b: 10.3899 ± 0.0005 Å
• c: 17.8902 ± 0.0009 Å
• α: 90°
• β: 113.491 ± 0.002°
• γ: 90°
• Cell volume: 2929.1 ± 0.3 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: 0.0438
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No