Information card for entry 2235896

Structure parameters

• Chemical name: (<i>E</i>)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
• Formula: C9 H10 Cl N3 S
• Calculated formula: C9 H10 Cl N3 S
• SMILES: S=C(N/N=C(c1ccc(Cl)cc1)\C)N
• Title of publication: (<i>E</i>)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide
• Authors of publication: Mendoza-Meroño, Rafael; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2309
• a: 9.276 ± 0.0002 Å
• b: 13.999 ± 0.0003 Å
• c: 8.397 ± 0.0002 Å
• α: 90°
• β: 97.448 ± 0.002°
• γ: 90°
• Cell volume: 1081.19 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes