Information card for entry 7015897

Structure parameters

• Formula: C20 H20 Cu I6 N4
• Calculated formula: C20 H20 Cu I6 N4
• SMILES: I[I-]I.c1cccc[n]1[Cu]([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: 8.5744 ± 0.0003 Å
• b: 10.5755 ± 0.0003 Å
• c: 16.3685 ± 0.0008 Å
• α: 90°
• β: 92.272 ± 0.005°
• γ: 90°
• Cell volume: 1483.11 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No