Information card for entry 7052155

Structure parameters

• Common name: 5
• Formula: C36 H48 Cl4 Cu2 N8 O2 S2
• Calculated formula: C36 H48 Cl4 Cu2 N8 O2 S2
• SMILES: c1(C)[n]2ccn1Cc1ccc(cc1)Cn1c(C)[n](cc1)[Cu]([n]1c(C)n(cc1)Cc1ccc(cc1)Cn1c(C)[n]([Cu]2(Cl)(Cl)[O]=S(C)C)cc1)(Cl)(Cl)[O]=S(C)C
• Title of publication: The solvent-templating effect as the driving factor that influences the formation of crystalline materials based on the stacking of metallocycles
• Authors of publication: Liliana Dobrzańska; Gareth O. Lloyd; Leonard J. Barbour
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 669
• a: 8.8822 ± 0.0014 Å
• b: 13.05 ± 0.002 Å
• c: 17.792 ± 0.003 Å
• α: 90°
• β: 95.486 ± 0.003°
• γ: 90°
• Cell volume: 2052.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No