Information card for entry 7017429

Structure parameters

• Chemical name: [(pmtpm)Cu(N3)Cl]
• Formula: C13 H12 Cl Cu N5 S
• Calculated formula: C13 H12 Cl Cu N5 S
• SMILES: [Cu]12([S](c3c(cccc3)[N]1=Cc1cccc[n]21)C)(Cl)N=N#N
• 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: 6.95 ± 0.002 Å
• b: 7.115 ± 0.002 Å
• c: 14.846 ± 0.005 Å
• α: 89.315 ± 0.01°
• β: 83.557 ± 0.009°
• γ: 79.712 ± 0.009°
• Cell volume: 717.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No