Information card for entry 4516451

Structure parameters

• Formula: C16 H12 N2 S
• Calculated formula: C16 H12 N2 S
• SMILES: N#Cc1ccc(cc1)CSCc1ccc(cc1)C#N
• Title of publication: Anion-Directed Coordination Networks of a Flexible S-Pivot Ligand and Anion Exchange in the Solid State
• Authors of publication: Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5427
• a: 12.2259 ± 0.0005 Å
• b: 23.8611 ± 0.0011 Å
• c: 4.647 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.64 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No