Information card for entry 7209165

Structure parameters

• Formula: C14 H16 N4 S
• Calculated formula: C14 H16 N4 S
• SMILES: S=C(NNc1ncccc1)Nc1c(cccc1C)C
• Title of publication: Hydrogen bonding interactions and supramolecular networks of pyridine-aryl based thiosemicarbazides and their Zn(ii) complexes
• Authors of publication: Pandurangan, Komala; Kitchen, Jonathan A.; McCabe, Thomas; Gunnlaugsson, Thorfinnur
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1421
• a: 8.7107 ± 0.0008 Å
• b: 16.0126 ± 0.0015 Å
• c: 20.772 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2897.3 ± 0.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No