Information card for entry 4350222

Structure parameters

• Formula: C16 H14 N4 S2
• Calculated formula: C16 H14 N4 S2
• SMILES: S(c1ncccn1)Cc1cc(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: 13.953 ± 0.003 Å
• b: 4.642 ± 0.001 Å
• c: 12.389 ± 0.003 Å
• α: 90°
• β: 103.55 ± 0.004°
• γ: 90°
• Cell volume: 780.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No