Information card for entry 7035499

Structure parameters

• Formula: C13 H12 Cl3 N3 Zn
• Calculated formula: C13 H12 Cl3 N3 Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[n]1c(c2n(cc3[n+]2cccc3)C)cccc1
• Title of publication: Hybrid organic-inorganic chlorozincate and a molecular zinc complex involving the in situ formed imidazo[1,5-a]pyridinium cation: serendipitous oxidative cyclization, structures and photophysical properties.
• Authors of publication: Buvaylo, Elena A.; Kokozay, Vladimir N.; Linnik, Rostyslav P.; Vassilyeva, Olga Yu; Skelton, Brian W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 30
• Pages of publication: 13735 - 13744
• a: 30.9572 ± 0.0009 Å
• b: 7.6276 ± 0.0002 Å
• c: 14.5488 ± 0.0005 Å
• α: 90°
• β: 116.203 ± 0.004°
• γ: 90°
• Cell volume: 3082.36 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No