Information card for entry 4001066

Structure parameters

• Formula: C16 H18 Cd N4 O6 S2
• Calculated formula: C16 H18 Cd N4 O6 S2
• SMILES: [Cd]1([S]=C(N)N)([S]=C(N)N)([O]=C(O1)c1c(O)cccc1)OC(=O)c1c(O)cccc1
• Title of publication: Molecular Precursors for CdS Nanoparticles: Synthesis and Characterization of Carboxylate−Thiourea or −Thiosemicarbazide Cadmium Complexes and Their Decomposition
• Authors of publication: Mandal, Trinanjana; Stavila, Vitalie; Rusakova, Irene; Ghosh, Saunab; Whitmire, Kenton H.
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 23
• Pages of publication: 5617
• a: 18.354 ± 0.002 Å
• b: 11.8461 ± 0.0015 Å
• c: 9.7261 ± 0.0013 Å
• α: 90°
• β: 104.899 ± 0.002°
• γ: 90°
• Cell volume: 2043.6 ± 0.4 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No