Information card for entry 7700025

Structure parameters

• Formula: C8 H12 Cu N2 O8 S2
• Calculated formula: C8 H12 Cu N2 O8 S2
• Title of publication: endo- versus exo-Cyclic coordination in copper complexes with methylthiazolylcarboxylate tacn derivatives.
• Authors of publication: Guillou, Amaury; Lima, Luís M P; Esteban-Gómez, David; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 8740 - 8755
• a: 9.9681 ± 0.0004 Å
• b: 7.6471 ± 0.0003 Å
• c: 9.138 ± 0.0005 Å
• α: 90°
• β: 96.069 ± 0.004°
• γ: 90°
• Cell volume: 692.66 ± 0.05 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No