Information card for entry 7015899

Structure parameters

• Formula: C40 H44 Cl Cu2 I9 N8 O2
• Calculated formula: C40 H44 Cl Cu2 I9 N8 O2
• SMILES: [OH2][Cu]([Cl][Cu]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.O.I[I-]I.I[I-]I.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: 26.1124 ± 0.0003 Å
• b: 28.8852 ± 0.0004 Å
• c: 29.5107 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22258.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7015891
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No