Information card for entry 1520269

Structure parameters

• Formula: C28 H32 N2 S4
• Calculated formula: C28 H32 N2 S4
• SMILES: s1c2cc3nc(sc3cc2nc1c1sccc1CCCCCC)c1sccc1CCCCCC
• Title of publication: C28H32N2S4
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 411
• a: 7.9919 ± 0.0004 Å
• b: 9.1538 ± 0.0005 Å
• c: 17.7888 ± 0.0007 Å
• α: 90°
• β: 98.16 ± 0.003°
• γ: 90°
• Cell volume: 1288.19 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No