Information card for entry 4001070

Structure parameters

• Formula: C9 H19 Cd N7 O7 S2
• Calculated formula: C9 H19 Cd N7 O7 S2
• SMILES: NNC(=[S][Cd]123([OH2])([NH2]NC(=[S]1)N)OC(=O)c1[n]3c(C(=O)O2)ccc1)N.O.O
• 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: 9.3152 ± 0.0006 Å
• b: 11.1894 ± 0.0007 Å
• c: 17.3774 ± 0.001 Å
• α: 90°
• β: 94.253 ± 0.001°
• γ: 90°
• Cell volume: 1806.28 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.633
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No