Information card for entry 4310777

Structure parameters

• Formula: C18 H21 Cl2 Mn N7 O8 S3
• Calculated formula: C18 H21 Cl2 Mn N7 O8 S3
• SMILES: [Mn]12345[N](CCN(CC[N]2=Cc2scc[n]32)CC[N]4=Cc2scc[n]52)=Cc2scc[n]12.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: 16.6871 ± 0.0014 Å
• b: 9.0292 ± 0.0008 Å
• c: 17.9807 ± 0.0015 Å
• α: 90°
• β: 95.135 ± 0.002°
• γ: 90°
• Cell volume: 2698.3 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No