Information card for entry 4323780

Structure parameters

• Formula: C14 H20 N2 O4 S2
• Calculated formula: C14 H20 N2 O4 S2
• SMILES: S1C(=C(SCCOCCOCCOCCOCC1)C#N)C#N
• Title of publication: Dithiacrown Ether Substituted Porphyrazines: Synthesis, Single-Crystal Structure, and Control of Aggregation in Solution by Complexation of Transition-Metal Ions
• Authors of publication: Cornelus F. van Nostrum; Franciscus B. G. Benneker; Hugo Brussaard; Huub Kooijman; Nora Veldman; Anthony L. Spek; Joop Schoonman; Martinus C. Feiters; Roeland J. M. Nolte
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 959 - 969
• a: 10.931 ± 0.0013 Å
• b: 19.383 ± 0.003 Å
• c: 8.6976 ± 0.0014 Å
• α: 90°
• β: 108.898 ± 0.011°
• γ: 90°
• Cell volume: 1743.5 ± 0.5 ų
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0
• Weighted residual factors for all reflections: 0
• Goodness-of-fit parameter for all reflections: 0
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No