Information card for entry 4346751

Structure parameters

• Formula: C75 H54 Cu3 I3 N9 P3
• Calculated formula: C75 H54 Cu3 I3 N9 P3
• SMILES: I[Cu]1([P](c2nc([P]([Cu]3(I)[n]4cccc5ccc6ccc[n]3c6c45)(c3ccccc3)c3ccccc3)nc([P]([Cu]3(I)[n]4cccc5ccc6ccc[n]3c6c45)(c3ccccc3)c3ccccc3)n2)(c2ccccc2)c2ccccc2)[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: Self-Assembled Cyclophane-Type Copper(I) Complexes of 2,4,6-Tris(diphenylphosphino)-1,3,5-triazine and Their Catalytic Application.
• Authors of publication: Ananthnag, Guddekoppa S.; Mague, Joel T.; Balakrishna, Maravanji S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 10985 - 10992
• a: 11.5209 ± 0.0012 Å
• b: 15.8765 ± 0.0017 Å
• c: 24.201 ± 0.003 Å
• α: 75.258 ± 0.001°
• β: 86.507 ± 0.001°
• γ: 74.065 ± 0.001°
• Cell volume: 4116.2 ± 0.8 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: 0.1319
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No