Information card for entry 2228747

Structure parameters

• Chemical name: 2,4-Dichlorobenzaldehyde 4-methylthiosemicarbazone
• Formula: C9 H9 Cl2 N3 S
• Calculated formula: C9 H9 Cl2 N3 S
• SMILES: Clc1c(ccc(Cl)c1)/C=N/NC(=S)NC
• Title of publication: 2,4-Dichlorobenzaldehyde 4-methylthiosemicarbazone
• Authors of publication: Li, Rongchun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o20
• a: 13.444 ± 0.003 Å
• b: 9.3299 ± 0.0019 Å
• c: 18.499 ± 0.004 Å
• α: 90°
• β: 92.16 ± 0.002°
• γ: 90°
• Cell volume: 2318.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes