Information card for entry 7038885

Structure parameters

• Formula: C12 H14 Cl2 Cu N2 O S
• Calculated formula: C12 H14 Cl2 Cu N2 O S
• SMILES: [Cu]12(Cl)(Cl)[S](Cc3[n]1cccc3)Cc1[n]2cccc1.O
• Title of publication: Probing copper halide supramolecular arrays of a ditopic ligand with complexes of a monotopic analogue
• Authors of publication: Caradoc-Davies, Paula L.; Gregory, Duncan H.; Hanton, Lyall R.; Turnbull, Julia M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1574 - 1580
• a: 8.077 ± 0.002 Å
• b: 13.919 ± 0.004 Å
• c: 12.956 ± 0.003 Å
• α: 90°
• β: 94.728 ± 0.003°
• γ: 90°
• Cell volume: 1451.6 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No