Information card for entry 1100683

Structure parameters

• Formula: C22 H24 Cl4 Cu2 N6 S2
• Calculated formula: C22 H24 Cl4 Cu2 N6 S2
• SMILES: [Cu]12(Cl)(Cl)[S](Cc3[n]2cccc3)Cc2[n]1cc1[n]([Cu]3(Cl)(Cl)[S](Cc4[n]3cccc4)C1)c2.N#CC.N#CC
• 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: 7.735 ± 0.002 Å
• b: 7.989 ± 0.002 Å
• c: 11.949 ± 0.002 Å
• α: 86.02 ± 0.03°
• β: 77.61 ± 0.03°
• γ: 71.18 ± 0.03°
• Cell volume: 682.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.195
• Residual factor for significantly intense reflections: 0.1773
• Weighted residual factors for significantly intense reflections: 0.4681
• Weighted residual factors for all reflections included in the refinement: 0.4752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No