Information card for entry 2204227

Structure parameters

• Chemical name: 4-(3-Methoxyphenylsulfanyl)phthalonitrile
• Formula: C15 H10 N2 O S
• Calculated formula: C15 H10 N2 O S
• SMILES: COc1cc(Sc2cc(C#N)c(cc2)C#N)ccc1
• Title of publication: 4-(3-Methoxyphenylsulfanyl)phthalonitrile
• Authors of publication: Erdem, Talip Kaya; Atalay, Şehriman; Akdemir, Nesuhi; Ağar, Erbil; Özil ,Musa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1481 - o1482
• a: 7.5982 ± 0.0009 Å
• b: 8.5208 ± 0.0011 Å
• c: 11.6213 ± 0.0014 Å
• α: 101.059 ± 0.01°
• β: 96.146 ± 0.009°
• γ: 113.501 ± 0.009°
• Cell volume: 662.94 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes