Information card for entry 7017430

Structure parameters

• Common name: [(pmtpm)CuII(N3)(SCN)]
• Formula: C14 H12 Cu N6 S2
• Calculated formula: C14 H12 Cu N6 S2
• SMILES: N(=C=S)[Cu]12([S](c3c(cccc3)[N]1=Cc1cccc[n]21)C)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: 9.9433 ± 0.0008 Å
• b: 10.6557 ± 0.0008 Å
• c: 14.4837 ± 0.0011 Å
• α: 90°
• β: 90.237 ± 0.002°
• γ: 90°
• Cell volume: 1534.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No