Information card for entry 1551726

Structure parameters

• Chemical name: bis(3,4-dihydroisoquinolin-2(1H)-yl)methanethione
• Formula: C19 H20 N2 S
• Calculated formula: C19 H20 N2 S
• SMILES: C1N(CCc2ccccc12)C(=S)N1Cc2ccccc2CC1
• Title of publication: Crystal Structure of Bis(3,4-dihydroisoquinolin-2(1H)-yl)methanethione
• Authors of publication: SRINIVASAN, N.; THIRUMARAN, S.; KAPOOR, Kamini; GUPTA, Vivek K.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 63
• a: 4.8145 ± 0.0003 Å
• b: 12.6749 ± 0.0009 Å
• c: 26.2919 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1604.42 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No