Information card for entry 4023144

Structure parameters

• Formula: C25 H16 F2 N2 O
• Calculated formula: C25 H16 F2 N2 O
• SMILES: Fc1c(c2nnc(OC)c3C4c5ccccc5C(c23)c2c4cccc2)ccc(F)c1
• 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: 14.5625 ± 0.0007 Å
• b: 10.0487 ± 0.0005 Å
• c: 14.4914 ± 0.0007 Å
• α: 90°
• β: 114.652 ± 0.001°
• γ: 90°
• Cell volume: 1927.31 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No