Information card for entry 7038886

Structure parameters

• Formula: C20 H21 Cl4 Cu2 N5 S2
• Calculated formula: C20 H21 Cl4 Cu2 N5 S2
• SMILES: [Cu]12(Cl)(Cl)[S](Cc3[n]1cccc3)Cc1[n]2cc2[n]([Cu]3(Cl)(Cl)[S](C2)Cc2[n]3cccc2)c1.C(#N)C
• 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: 14.363 ± 0.005 Å
• b: 11.881 ± 0.003 Å
• c: 15.71 ± 0.005 Å
• α: 90°
• β: 107.664 ± 0.005°
• γ: 90°
• Cell volume: 2554.5 ± 1.4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.154
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No