Information card for entry 4350221

Structure parameters

• Formula: C15 H13 N5 S2
• Calculated formula: C15 H13 N5 S2
• SMILES: S(c1ncccn1)Cc1nc(ccc1)CSc1ncccn1
• Title of publication: Increasing structure dimensionality of copper(I) complexes by varying the flexible thioether ligand geometry and counteranions.
• Authors of publication: Peng, Rong; Li, Dan; Wu, Tao; Zhou, Xiao-Ping; Ng, Seik Weng
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4035 - 4046
• a: 6.341 ± 0.0005 Å
• b: 12.2842 ± 0.0011 Å
• c: 20.2427 ± 0.0018 Å
• α: 90°
• β: 90.296 ± 0.002°
• γ: 90°
• Cell volume: 1576.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No