Information card for entry 4307062

Structure parameters

• Chemical name: diacetyl-2-(4-N-ethyl-3-thiosemicarbazonato)- 3-(4-N-allyl-3-thiosemicarbazonato) zinc(II)
• Formula: C12 H22 N6 O S2 Zn
• Calculated formula: C12 H22 N6 O S2 Zn
• 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: 7.4508 ± 0.0002 Å
• b: 14.7225 ± 0.0003 Å
• c: 16.3562 ± 0.0003 Å
• α: 90°
• β: 99.5855 ± 0.0008°
• γ: 90°
• Cell volume: 1769.13 ± 0.07 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: 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: 0.0742
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No