Information card for entry 4311964

Structure parameters

• Chemical name: 4-methyl-1-alphaketoglutaric acid thiosemicarbazone
• Formula: C14 H24 N6 O9 S2
• Calculated formula: C14 H18 N6 O9 S2
• SMILES: S=C(NC)N/N=C(/C(=O)O)CCC(=O)O.O
• 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: 16.209 ± 0.003 Å
• b: 6.788 ± 0.003 Å
• c: 20.634 ± 0.003 Å
• α: 90°
• β: 111.8 ± 0.02°
• γ: 90°
• Cell volume: 2107.9 ± 1.1 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: 0.0628
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No