Information card for entry 7217437

Structure parameters

• Formula: C13 H7 N S4
• Calculated formula: C13 H7 N S4
• Title of publication: An unusual single-crystal-to-single-crystal [2 + 2] photocyclisation reaction of a TTF-arylnitrile derivative
• Authors of publication: Hayward, John J.; Gumbau-Brisa, Roger; Alberola, Antonio; Clarke, Caroline S.; Rawson, Jeremy M.; Pilkington, Melanie
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7268
• a: 11.274 ± 0.002 Å
• b: 8.2761 ± 0.0017 Å
• c: 27.958 ± 0.006 Å
• α: 90°
• β: 95.47 ± 0.03°
• γ: 90°
• Cell volume: 2596.7 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215216
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No