Information card for entry 7228372

Structure parameters

• Formula: C57 H52 Cl2 Cu4 N16 O S4
• Calculated formula: C57 H52 Cl2 Cu4 N16 O S4
• SMILES: [Cu]123[S]4[Cu]5([S]6[Cu]7([S]8[Cu]9([S]1C(=NN3c1ccccc1)N=[N]9c1ccccc1)[N](c1ccccc1)=NC8=NN7c1ccccc1)[N](=NC6=NN5c1ccccc1)c1ccccc1)[N](c1ccccc1)=NC4=NN2c1ccccc1.ClCCl.O(CC)CC
• Title of publication: A Structural Study of Dithizone Coordination Chemistry
• Authors of publication: Rice, Craig; Jewsbury, R. A.; Dunmore, Rachel Ellen; Bullock, Samantha; Faulkner, Robert Allan
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 15.9366 ± 0.0005 Å
• b: 24.2141 ± 0.0008 Å
• c: 17.0724 ± 0.0006 Å
• α: 90°
• β: 110.846 ± 0.0016°
• γ: 90°
• Cell volume: 6156.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No