Information card for entry 2205641

Structure parameters

• Chemical name: Propyl 4-(3,4-dicyanophenoxy)benzoate
• Formula: C18 H14 N2 O3
• Calculated formula: C18 H14 N2 O3
• SMILES: CCCOC(=O)c1ccc(cc1)Oc1ccc(c(c1)C#N)C#N
• Title of publication: Propyl 4-(3,4-dicyanophenoxy)benzoate
• Authors of publication: Petek, Hande; Akdemir, Nesuhi; Kantar, Cihan; Ağar, Erbil; Şenel, İsmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1233 - o1234
• a: 5.0843 ± 0.0009 Å
• b: 29.44 ± 0.005 Å
• c: 10.823 ± 0.002 Å
• α: 90°
• β: 92.419 ± 0.016°
• γ: 90°
• Cell volume: 1618.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1717
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes