Information card for entry 4310778

Structure parameters

• Formula: C18 H23 Ca Cl2 N7 O9 S3
• Calculated formula: C18 H23 Ca Cl2 N7 O9 S3
• SMILES: [Ca]123456([OH2])[N](CC[N]1=Cc1scc[n]21)(CC[N]3=Cc1scc[n]41)CC[N]5=Cc1scc[n]61.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A Thiazole-containing Tripodal Ligand: Synthesis, Characterization, and Interactions with Metal Ions and Matrix Metalloproteinases
• Authors of publication: Hongshan He; Douglas P. Linder; Kenton R. Rodgers; Indrani Chakraborty; Atta M. Arif
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2392 - 2401
• a: 9.4379 ± 0.0002 Å
• b: 10.0327 ± 0.0003 Å
• c: 15.5197 ± 0.0004 Å
• α: 87.8463 ± 0.0013°
• β: 82.386 ± 0.0015°
• γ: 70.7546 ± 0.0014°
• Cell volume: 1375.14 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No