Information card for entry 1572377

Structure parameters

• Chemical name: Methyl 2-[(<i>Z</i>)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate
• Formula: C10 H8 Br N3 O S2
• Calculated formula: C10 H8 Br N3 O S2
• SMILES: Brc1cc2c(NC(=O)C\2=N/NC(=S)SC)cc1
• Title of publication: Methyl 2-[(Z)-5-bromo-2-oxoindolin-3-ylidene]hydrazinecarbodithioate
• Authors of publication: Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; McKay, Aidan P.
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 8
• Pages of publication: x240787
• a: 6.6331 ± 0.0003 Å
• b: 7.5726 ± 0.0003 Å
• c: 24.6985 ± 0.001 Å
• α: 90°
• β: 97.141 ± 0.004°
• γ: 90°
• Cell volume: 1230.98 ± 0.09 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.264
• Weighted residual factors for all reflections included in the refinement: 0.2933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No