Information card for entry 7217439

Structure parameters

• Formula: C12 H6 N2 S4
• Calculated formula: C12 H6 N2 S4
• SMILES: S1C=CSC1=C1SC(=CS1)c1ccc(nc1)C#N
• 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: 3.9337 ± 0.0004 Å
• b: 11.3951 ± 0.0009 Å
• c: 27.644 ± 0.002 Å
• α: 90°
• β: 91.393 ± 0.005°
• γ: 90°
• Cell volume: 1238.77 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2579
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215218
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No