Information card for entry 4311965

Structure parameters

• Chemical name: 4-allyl-1-alphaketoglutaric acid thiosemicarbazone
• Formula: C9 H13 N3 O4 S
• Calculated formula: C9 H10 N3 O4 S
• Title of publication: Copper(II) Complexes with Substituted Thiosemicarbazones of α-Ketoglutaric Acid: Synthesis, X-ray Structures, DNA Binding Studies, and Nuclease and Biological Activity
• Authors of publication: Monica Baldini; Marisa Belicchi-Ferrari; Franco Bisceglie; Pier Paolo Dall'Aglio; Giorgio Pelosi; Silvana Pinelli; Pieralberto Tarasconi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7170 - 7179
• a: 13.227 ± 0.003 Å
• b: 5.269 ± 0.001 Å
• c: 18.927 ± 0.003 Å
• α: 90 ± 0°
• β: 91.86 ± 0.02°
• γ: 90 ± 0°
• Cell volume: 1318.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2096
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No