Information card for entry 1543568

Structure parameters

• Formula: C78 H40 Al2 F72 N2 O8
• Calculated formula: C78 H40 Al2 F72 N2 O8
• Title of publication: Thermally controlling the singlet‒triplet energy gap of a diradical in the solid state
• Authors of publication: Su, Yuanting; Wang, Xingyong; Wang, Lei; Zhang, Zaichao; Wang, Xinping; Song, You; Power, Philip P.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6514
• a: 17.4037 ± 0.0017 Å
• b: 14.1343 ± 0.0013 Å
• c: 20.914 ± 0.002 Å
• α: 90°
• β: 111.783 ± 0.0015°
• γ: 90°
• Cell volume: 4777.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1298
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No