Information card for entry 7015900

Structure parameters

• Formula: C60 H60 Cu4 I10 N12
• Calculated formula: C60 H60 Cu4 I10 N12
• SMILES: I[Cu]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.I[I-]I.c1cccc[n]1[Cu]12([I][Cu]2([I]1)([n]1ccccc1)[n]1ccccc1)[n]1ccccc1.I[Cu]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.I[I-]I
• Title of publication: Mechanochemical synthesis in copper(II) halide/pyridine systems: single crystal X-ray diffraction and IR spectroscopic studies.
• Authors of publication: Bowmaker, Graham A.; Di Nicola, Corrado; Pettinari, Claudio; Skelton, Brian W.; Somers, Neil; White, Allan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 5102 - 5115
• a: 10.0425 ± 0.0001 Å
• b: 9.5986 ± 0.0001 Å
• c: 38.728 ± 0.0003 Å
• α: 90°
• β: 93.249 ± 0.001°
• γ: 90°
• Cell volume: 3727.14 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7015892
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No