Information card for entry 4332445

Structure parameters

• Formula: C20 H16 Cd2 N20 O12 S4
• Calculated formula: C20 H16 Cd2 N20 O12 S4
• SMILES: N(=O)(=O)O[Cd]123(n4c5c([nH]c4)nc[nH]c5=[S]2[Cd]24(ON(=O)=O)([n]5c6c(nc[nH]c6=[S]32)[nH]c5)[n]2c3c(nc[nH]c3=[S]4)[nH]c2)[n]2c3c(nc[nH]c3=[S]1)[nH]c2.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Assembling of Dimeric Entities of Cd(II) with 6-Mercaptopurine to Afford One-Dimensional Coordination Polymers: Synthesis and Scanning Probe Microscopy Characterization
• Authors of publication: Amo-Ochoa, Pilar; Rodríguez-Tapiador, M Isabel; Castillo, Oscar; Olea, David; Guijarro, Alejandro; Alexandre, Simone S.; Gómez-Herrero, Julio; Zamora, Félix
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7642 - 7650
• a: 7.1777 ± 0.0001 Å
• b: 10.3363 ± 0.0001 Å
• c: 22.9074 ± 0.0003 Å
• α: 90°
• β: 94.024 ± 0.001°
• γ: 90°
• Cell volume: 1695.33 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.0266
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No