Information card for entry 1519546

Structure parameters

• Formula: C42 H41 Cl4 Cu4 N11 O24
• Calculated formula: C42 H41 Cl4 Cu4 N11 O24
• SMILES: c1cccc2c3cccc4C5N([N]6=Cc7ccccc7[O]7[Cu]6([O]=5)([O]5c6c(C=[N]9[Cu]75[O]=C5N9[Cu]7([n]8ccccc8c8cccc5[n]78)([OH2])[OH2])cccc6)OCl(=O)(=O)=O)[Cu]([n]12)([n]34)([N]#CC)[N]#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.C(#N)C.O
• Title of publication: C42H41Cl4Cu4N11O24
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 979
• a: 7.9404 ± 0.0001 Å
• b: 19.2434 ± 0.0002 Å
• c: 19.4392 ± 0.0002 Å
• α: 111.196 ± 0.001°
• β: 101.568 ± 0.001°
• γ: 92.264 ± 0.001°
• Cell volume: 2692.64 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No