Information card for entry 7016351

Structure parameters

• Formula: C77 H64 Cl2 Cu2 N6 O6 P4
• Calculated formula: C77 H64 Cl2 Cu2 N6 O6 P4
• SMILES: [Cu]123[P](C[P]([Cu]4([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1[n]3c(c3[n]2cccc3)c(c(c1c1[n]4cccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: A dinuclear extension to constrained heteroleptic Cu(i) systems.
• Authors of publication: Gil, Belén; Cooke, Gareth A.; Nolan, Deanne; O Máille, Gearóid M; Varughese, Sunil; Wang, Longsheng; Draper, Sylvia M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 33
• Pages of publication: 8320 - 8327
• a: 14.673 ± 0.003 Å
• b: 19.071 ± 0.004 Å
• c: 26.536 ± 0.006 Å
• α: 90°
• β: 96.795 ± 0.004°
• γ: 90°
• Cell volume: 7373 ± 3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.1471
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No