Information card for entry 8103323

Structure parameters

• Chemical name: 3-(phenylthio)indene
• Formula: C15 H12 S
• Calculated formula: C15 H12 S
• SMILES: S(C1=CCc2ccccc12)c1ccccc1
• Title of publication: Crystal structure of 3-(phenylthio)indene, C15H12S
• Authors of publication: Owen J. Curnow; Kazumi Tsuruta
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 127
• a: 5.8138 ± 0.0006 Å
• b: 11.4314 ± 0.001 Å
• c: 17.158 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1140.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No