Information card for entry 7215217

Structure parameters

• Formula: C26 H14 N2 S8
• Calculated formula: C26 H14 N2 S8
• SMILES: S1C(S[C@@H]2[C@@H]3SC(S[C@@]3([C@]12c1ccc(cc1)C#N)c1ccc(C#N)cc1)=C1SC=CS1)=C1SC=CS1
• 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: 11.119 ± 0.002 Å
• b: 8.3345 ± 0.0017 Å
• c: 28.069 ± 0.006 Å
• α: 90°
• β: 95.85 ± 0.03°
• γ: 90°
• Cell volume: 2587.6 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No