Information card for entry 7201850

Structure parameters

• Formula: C16 H14 N2 S3
• Calculated formula: C16 H14 N2 S3
• SMILES: S(c1ccncc1)Cc1c(csc1)CSc1ccncc1
• Title of publication: Solvent-dependent copper(i) conformational supramolecular pseudo-polymorphs based on a flexible thioether ligand
• Authors of publication: Peng, Rong; Deng, Shi-Ren; Li, Mian; Li, Dan; Li, Zao-Ying
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 590
• a: 7.3357 ± 0.0015 Å
• b: 8.5934 ± 0.0017 Å
• c: 13.03 ± 0.003 Å
• α: 84.285 ± 0.003°
• β: 79.07 ± 0.003°
• γ: 76.17 ± 0.003°
• Cell volume: 781.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No