Information card for entry 2006668

Structure parameters

• Chemical name: perilo(1,12-b,c,d)thiophene
• Formula: C20 H10 S
• Calculated formula: C20 H10 S
• SMILES: s1c2c3c4c(cc2)cccc4c2cccc4ccc1c3c24
• Title of publication: Perylo[1,12-<i>b</i>,<i>c</i>,<i>d</i>]thiophene
• Authors of publication: Santos, Isabel C.; Almeida, Manuel; Morgado, Jorge; Duarte, M. Teresa; Alcácer, Luís
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1640 - 1642
• a: 16.921 ± 0.002 Å
• b: 4.5252 ± 0.0004 Å
• c: 17.898 ± 0.002 Å
• α: 90°
• β: 112.655 ± 0.011°
• γ: 90°
• Cell volume: 1264.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.0901
• Goodness-of-fit parameter for all reflections: 1.129
• Goodness-of-fit parameter for significantly intense reflections: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No