Information card for entry 2021412

Structure parameters

• Chemical name: 2-[Phenyl({[(phenylcarbamoyl)amino]imino})methyl]pyridinium thiocyanate 2.5-hydrate
• Formula: C20 H22 N5 O3.5 S
• Calculated formula: C20 H22 N5 O3.5 S
• Title of publication: Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions
• Authors of publication: Araujo, Vinicius Oliveira; Tirloni, Bárbara; Streit, Lívia; Schwade, Vânia Denise
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 1 - 7
• a: 13.0053 ± 0.0004 Å
• b: 7.7965 ± 0.0002 Å
• c: 20.8703 ± 0.0007 Å
• α: 90°
• β: 107.887 ± 0.001°
• γ: 90°
• Cell volume: 2013.87 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes