Information card for entry 7117839

Structure parameters

• Formula: C72 H54 N2 O8
• Calculated formula: C72 H54 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: 8.4849 ± 0.0007 Å
• b: 12.661 ± 0.0011 Å
• c: 13.7331 ± 0.0012 Å
• α: 108.388 ± 0.002°
• β: 98.716 ± 0.002°
• γ: 104.328 ± 0.002°
• Cell volume: 1313.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No