Information card for entry 2006405

Structure parameters

• Chemical name: 9-Propylthiophenanthrene
• Formula: C17 H16 S
• Calculated formula: C17 H16 S
• SMILES: S(c1c2c(c3ccccc3c1)cccc2)CCC
• Title of publication: Four 9-Alkylthiophenanthrenes at 193K (Alkyl = Methyl, Ethyl, Propyl and Butyl)
• Authors of publication: Jarno Kansikas; Kaija Sipilä
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1127 - 1131
• a: 9.067 ± 0.003 Å
• b: 21.123 ± 0.007 Å
• c: 7.007 ± 0.003 Å
• α: 90°
• β: 99.12 ± 0.03°
• γ: 90°
• Cell volume: 1325 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1856
• Weighted residual factors for significantly intense reflections: 0.1419
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No