Information card for entry 2243704

Structure parameters

• Chemical name: Hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis{[4-(phenylethynyl)pyridine-κ<i>N</i>]copper(II)} dichloromethane monosolvate
• Formula: C53 H38 Cl8 Cu4 N4 O
• Calculated formula: C53 H38 Cl8 Cu4 N4 O
• SMILES: [Cu]123([Cl][Cu]45([Cl][Cu]6([Cl]1)([Cl][Cu]([Cl]2)([Cl]4)([O]356)[n]1ccc(cc1)C#Cc1ccccc1)[n]1ccc(cc1)C#Cc1ccccc1)[n]1ccc(cc1)C#Cc1ccccc1)[n]1ccc(cc1)C#Cc1ccccc1.ClCCl
• Title of publication: Synthesis and structural characterization of hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis{[4-(phenylethynyl)pyridine-κ<i>N</i>]copper(II)} dichloromethane monosolvate
• Authors of publication: Al Balushi, Rayya A.; Khan, Muhammad S.; Faizi, Md. Serajul Haque; Haque, Ashanul; Molloy, Kieran; Raithby, Paul R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 42 - 46
• a: 12.7166 ± 0.0002 Å
• b: 14.4366 ± 0.0002 Å
• c: 16.4038 ± 0.0003 Å
• α: 105.024 ± 0.001°
• β: 105.935 ± 0.001°
• γ: 102.999 ± 0.001°
• Cell volume: 2650.82 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes