Information card for entry 7134674

Structure parameters

• Formula: C105.49 H114.49 Cl2.7 O4.26 Si4
• Calculated formula: C105.505 H114.505 Cl2.6948 O4.258 Si4
• Title of publication: Donor/acceptor-substituted radiaannulene segments of 6,6,12-graphyne
• Authors of publication: Krøll, Peter Lundgård; Strandfelt, Asger; Jokumsen, Maria Harbo; Nielsen, Mogens Brøndsted
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 52
• Pages of publication: 9416 - 9419
• a: 12.6006 ± 0.0008 Å
• b: 14.1684 ± 0.0009 Å
• c: 15.1207 ± 0.001 Å
• α: 71.243 ± 0.002°
• β: 73.484 ± 0.003°
• γ: 75.284 ± 0.002°
• Cell volume: 2411 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No