Information card for entry 7015896

Structure parameters

• Formula: C31 H30 Cu I N7 S
• Calculated formula: C31 H30 Cu I N7 S
• 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: 12.6527 ± 0.0006 Å
• b: 15.3938 ± 0.0005 Å
• c: 16.3832 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3191 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No