Information card for entry 1500003

Structure parameters

• Formula: C14 H21 Cd N9 O9 S
• Calculated formula: C14 H21 Cd N9 O9 S
• SMILES: [Cd]1234([O]=C5N(C(=O)N(C)c6c5[n]1c(c(C)n6)C(C)=[N]2NC(=[S]3)N)C)(ON(=O)=O)(ON(=[O]4)=O)[OH]CC
• Title of publication: Versatile Coordinative Abilities of a New Hybrid Pteridine-Thiosemicarbazone Ligand: Crystal Structure, Spectroscopic Characterization, and Luminescent Properties
• Authors of publication: Sonia B. Jiménez-Pulido; Fátima M. Linares-Ordoñez; Miguel N. Moreno-Carretero; Miguel Quirós
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1096 - 1106
• a: 12.8903 ± 0.0006 Å
• b: 13.1999 ± 0.0007 Å
• c: 14.7455 ± 0.0007 Å
• α: 90°
• β: 117.673 ± 0.001°
• γ: 90°
• Cell volume: 2221.96 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No