Information card for entry 2206117

Structure parameters

• Chemical name: 4-(2-Bromo-4,5-dimethoxybenzyloxy)phthalonitrile
• Formula: C17 H13 Br N2 O3
• Calculated formula: C17 H13 Br N2 O3
• SMILES: C(#N)c1c(C#N)cc(cc1)OCc1cc(c(cc1Br)OC)OC
• Title of publication: 4-(2-Bromo-4,5-dimethoxybenzyloxy)phthalonitrile
• Authors of publication: Ocak Ískeleli, Nazan; Atalay, Şehriman; Ağar, Erbil; Akdemir, Nesuhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2294 - o2295
• a: 8.7619 ± 0.0005 Å
• b: 9.8234 ± 0.0007 Å
• c: 18.5527 ± 0.001 Å
• α: 90°
• β: 92.27 ± 0.004°
• γ: 90°
• Cell volume: 1595.61 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.066
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes