Information card for entry 1571707

Structure parameters

• Formula: C66.5 H58 D12 S
• Calculated formula: C66.5 H58 D12 S
• Title of publication: Difluorenoheteroles: topological control of π conjugation in diradicaloids and mixed-valence radical ions
• Authors of publication: Prajapati, Bibek; Kwenda, Tendai; Lis, Tadeusz; Chmielewski, Piotr J.; Gómez-García, Carlos J.; Majewski, Marcin A.; Stępień, Marcin
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 10101 - 10109
• a: 9.2015 ± 0.0019 Å
• b: 15.281 ± 0.004 Å
• c: 20.007 ± 0.003 Å
• α: 104.66 ± 0.02°
• β: 97.26 ± 0.02°
• γ: 102.4 ± 0.02°
• Cell volume: 2609 ± 1 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: 0.0666
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No