Information card for entry 7117837

Structure parameters

• Formula: C76 H64 N4 O12
• Calculated formula: C76 H64 N4 O12
• 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: 10.3369 ± 0.0014 Å
• b: 17.108 ± 0.0018 Å
• c: 18.463 ± 0.002 Å
• α: 115.858 ± 0.003°
• β: 90.538 ± 0.004°
• γ: 92.053 ± 0.004°
• Cell volume: 2935.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0974
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No