Information card for entry 7032821

Structure parameters

• Common name: phthalonitrile
• Formula: C18 H17 N3 O2 S
• Calculated formula: C18 H17 N3 O2 S
• SMILES: C(#N)c1c(C#N)ccc(c1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
• Title of publication: Sulfonamide-substituted iron phthalocyanine: design, solubility range, stability and oxidation of olefins.
• Authors of publication: Işci, Umit; Caner, Celal; Zorlu, Yunus; Gürek, Ayşe Gül; Dumoulin, Fabienne; Ahsen, Vefa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 17916 - 17919
• a: 8.5105 ± 0.0006 Å
• b: 8.8219 ± 0.0006 Å
• c: 21.8277 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.8 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No