Information card for entry 2229926

Structure parameters

• Chemical name: 5-Methylphenanthro[2,3-<i>b</i>]thiophene
• Formula: C17 H12 S
• Calculated formula: C17 H12 S
• SMILES: Cc1cc2cc3sccc3cc2c2c1cccc2
• Title of publication: 5-Methylphenanthro[2,3-<i>b</i>]thiophene
• Authors of publication: Ranjith, S.; SubbiahPandi, A.; Dhayalan, V.; MohanaKrishnan, A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1243
• a: 18.7011 ± 0.001 Å
• b: 5.8199 ± 0.0003 Å
• c: 23.4546 ± 0.0014 Å
• α: 90°
• β: 105.158 ± 0.002°
• γ: 90°
• Cell volume: 2463.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes