Information card for entry 7005514

Structure parameters

• Chemical name: Diiodo(1,2-bis(methylthiomethyl)benzene)cobalt(II)
• Formula: C10 H14 Co I2 S2
• Calculated formula: C10 H14 Co I2 S2
• SMILES: [Co]1(I)(I)[S](C)Cc2ccccc2C[S]1C
• Title of publication: Reversible structural isomerisation in rare thioether complexes of cobalt(II)‒effects of ligand architecture.
• Authors of publication: Evans, John; Levason, William; Manning, Joanna M.; Reid, Gillian; Tsoureas, Nikolaos; Webster, Michael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 20
• Pages of publication: 1986 - 1988
• a: 8.3491 ± 0.0015 Å
• b: 15.467 ± 0.003 Å
• c: 11.696 ± 0.002 Å
• α: 90°
• β: 91.917 ± 0.01°
• γ: 90°
• Cell volume: 1509.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No