Information card for entry 4023147

Structure parameters

• Formula: C51.41 H41.17 N4 O2
• Calculated formula: C51.419 H41.181 N4 O2
• 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: 19.1978 ± 0.0005 Å
• b: 19.1978 ± 0.0005 Å
• c: 22.0008 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8108.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No