Information card for entry 7054725

Structure parameters

• Common name: phthalonitrile
• Formula: C20 H28 N2 O S2
• Calculated formula: C20 H28 N2 O S2
• SMILES: C(#N)c1c(C#N)cc(c(c1)SCCCCCCO)SCCCCCC
• Title of publication: The synthesis of an octasubstituted monohydroxylated phthalocyanine designed to investigate the effect of the presence of active moieties
• Authors of publication: Tarakci, Deniz Kutlu; Berber, Savaş; Zorlu, Yunus; Atilla, Devrim; Ahsen, Vefa; Dumoulin, Fabienne
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3929
• a: 8.9476 ± 0.0008 Å
• b: 10.2758 ± 0.0009 Å
• c: 12.1482 ± 0.0011 Å
• α: 98.043 ± 0.004°
• β: 95.114 ± 0.004°
• γ: 110.648 ± 0.004°
• Cell volume: 1023.3 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No