Information card for entry 7130326

Structure parameters

• Formula: C104 H56 F20 S4 Se4
• Calculated formula: C104 H56 F20 S4 Se4
• Title of publication: Tailoring Diradicaloid Properties of Expanded Isophlorinoids with Systematic Core-Modification
• Authors of publication: Ambhore, Madan Digambar; SHUKLA, PRAGATI; Gonnade, Rajesh G.; Anand, Venkataramanarao Govindan
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.49 ± 0.005 Å
• b: 18.005 ± 0.006 Å
• c: 19.696 ± 0.007 Å
• α: 90.718 ± 0.008°
• β: 109.418 ± 0.007°
• γ: 98.519 ± 0.008°
• Cell volume: 4452 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No