Information card for entry 4307063

Structure parameters

• Chemical name: diacetyl-2-(4-N-allyl-3-thiosemicarbazone)
• Formula: C8 H13 N3 O S
• Calculated formula: C8 H13 N3 O S
• SMILES: S=C(N\N=C(C(=O)C)/C)NCC=C
• Title of publication: Functionalized Bis(thiosemicarbazonato) Complexes of Zinc and Copper: Synthetic Platforms Toward Site-Specific Radiopharmaceuticals
• Authors of publication: Jason P. Holland; Franklin I. Aigbirhio; Helen M. Betts; Paul D. Bonnitcha; Paul Burke; Martin Christlieb; Grant C. Churchill; Andrew R. Cowley; Jonathan R. Dilworth; Paul S. Donnelly; Jennifer C. Green; Josephine M. Peach; Sridhar R. Vasudevan; John E. Warren
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 465 - 485
• a: 6.8603 ± 0.0002 Å
• b: 17.3868 ± 0.0004 Å
• c: 8.5281 ± 0.0002 Å
• α: 90°
• β: 90.1257 ± 0.0011°
• γ: 90°
• Cell volume: 1017.22 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No