Information card for entry 2207636

Structure parameters

• Chemical name: 3-(4-tert-Butylphenoxy)phthalonitrile
• Formula: C18 H16 N2 O
• Calculated formula: C18 H16 N2 O
• SMILES: N#Cc1c(cccc1C#N)Oc1ccc(cc1)C(C)(C)C
• Title of publication: 3-(4-<i>tert</i>-Butylphenoxy)phthalonitrile
• Authors of publication: Xin Huang; Fuqun Zhao; Ru-Ji Wang; Fushi Zhang; Chen-Ho, Tung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4384 - o4386
• a: 8.7541 ± 0.001 Å
• b: 6.8132 ± 0.0005 Å
• c: 13.5203 ± 0.0019 Å
• α: 90°
• β: 100.28 ± 0.013°
• γ: 90°
• Cell volume: 793.45 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes