Information card for entry 2235773

Structure parameters

• Chemical name: 1-(2,6-Diisopropylphenoxy)-4-phenylphthalazine
• Formula: C26 H26 N2 O
• Calculated formula: C26 H26 N2 O
• SMILES: O(c1nnc(c2ccccc2)c2ccccc12)c1c(cccc1C(C)C)C(C)C
• Title of publication: 1-(2,6-Diisopropylphenoxy)-4-phenylphthalazine
• Authors of publication: Tong, Bihai; Mei, Qunying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2578
• a: 14.079 ± 0.01 Å
• b: 8.369 ± 0.006 Å
• c: 19.244 ± 0.013 Å
• α: 90°
• β: 109.104 ± 0.009°
• γ: 90°
• Cell volume: 2143 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes