Information card for entry 7017428

Structure parameters

• Common name: [(pmtpm)CuII(SCN)CuI(SCN)2]n
• Formula: C16 H12 Cu2 N5 S4
• Calculated formula: C16 H12 Cu2 N5 S4
• Title of publication: First structural example of a metal uncoordinated mesoionic imidazo[1,5-a]pyridine and its precursor intermediate copper complex: an insight to the catalytic cycle.
• Authors of publication: Roy, Suprakash; Javed, Saleem; Olmstead, Marilyn M.; Patra, Apurba K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 48
• Pages of publication: 12866 - 12876
• a: 6.7778 ± 0.0003 Å
• b: 15.2422 ± 0.0008 Å
• c: 18.9036 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1952.9 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No