Information card for entry 2227692

Structure parameters

• Chemical name: 5-Chloro-2-hydroxybenzaldehyde thiosemicarbazone
• Formula: C8 H8 Cl N3 O S
• Calculated formula: C8 H8 Cl N3 O S
• SMILES: Clc1ccc(O)c(c1)/C=N/NC(=S)N
• Title of publication: 5-Chloro-2-hydroxybenzaldehyde thiosemicarbazone
• Authors of publication: Kargar, Hadi; Kia, Reza; Akkurt, Mehmet; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2981
• a: 5.8303 ± 0.0004 Å
• b: 23.6579 ± 0.0017 Å
• c: 7.5893 ± 0.0005 Å
• α: 90°
• β: 104.164 ± 0.006°
• γ: 90°
• Cell volume: 1014.99 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes