Information card for entry 2006406

Structure parameters

• Chemical name: 9-Butylthiophenantrene
• Formula: C18 H18 S
• Calculated formula: C18 H18 S
• SMILES: S(c1c2c(c3ccccc3c1)cccc2)CCCC
• 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: 9.01 ± 0.004 Å
• b: 23.124 ± 0.008 Å
• c: 6.888 ± 0.003 Å
• α: 90°
• β: 97.81 ± 0.03°
• γ: 90°
• Cell volume: 1421.8 ± 1 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: 0.0779
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections: 0.1664
• Weighted residual factors for significantly intense reflections: 0.1303
• Goodness-of-fit parameter for all reflections: 1.964
• Goodness-of-fit parameter for significantly intense reflections: 2.169
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No