Information card for entry 4023143

Structure parameters

• Formula: C30 H20 N2 O4 S2
• Calculated formula: C30 H20 N2 O4 S2
• Title of publication: Iptycene-Derived Pyridazines and Phthalazines
• Authors of publication: Jean Bouffard; Robert F. Eaton; Peter Müller; Timothy M. Swager
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10166 - 10180
• a: 21.0801 ± 0.0008 Å
• b: 13.9059 ± 0.0006 Å
• c: 16.299 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4777.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No