Information card for entry 2208049

Structure parameters

• Chemical name: 4-(4-Heptyloxyphenoxy)phthalonitrile
• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: c1(cc(c(cc1)C#N)C#N)Oc1ccc(cc1)OCCCCCCC
• Title of publication: 4-(4-Heptyloxyphenoxy)phthalonitrile
• Authors of publication: Şamil Işık; Yavuz Köysal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o671 - o672
• a: 8.4862 ± 0.0015 Å
• b: 8.642 ± 0.0014 Å
• c: 14.727 ± 0.003 Å
• α: 91.261 ± 0.014°
• β: 98.442 ± 0.014°
• γ: 118.186 ± 0.012°
• Cell volume: 936.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes