Information card for entry 4311444

Structure parameters

• Common name: [Co(mtH)3I]I
• Formula: C12 H18 Co I2 N6 S3
• Calculated formula: C12 H18 Co I2 N6 S3
• SMILES: [I-].I[Co]([S]=c1n(cc[nH]1)C)([S]=c1n(cc[nH]1)C)[S]=c1n(C)cc[nH]1
• Title of publication: Cobalt Half-Sandwich, Sandwich, and Mixed Sandwich Complexes with Soft Tripodal Ligands
• Authors of publication: Christopher A. Dodds; Mario-Alexander Lehmann; Jonathan F. Ojo; John Reglinski; Mark D. Spicer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4927 - 4934
• a: 11.302 ± 0.005 Å
• b: 16.167 ± 0.005 Å
• c: 11.902 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.7 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No