Information card for entry 7111241

Structure parameters

• Formula: C29 H14 F6 S6
• Calculated formula: C29 H14 F6 S6
• Title of publication: Regulating ??-conjugated pathways using a photochromic 1,2-dithienylcyclopentene
• Authors of publication: Peters, Andrea; McDonald, Robert; Branda, Neil R.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 2274
• a: 14.701 ± 0.002 Å
• b: 24.818 ± 0.004 Å
• c: 7.6381 ± 0.0012 Å
• α: 90°
• β: 90.457 ± 0.003°
• γ: 90°
• Cell volume: 2786.7 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No