Information card for entry 7035498

Structure parameters

• Formula: C26 H24 Cl4 N6 Zn
• Calculated formula: C26 H24 Cl4 N6 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].c1n(C)c([n+]2ccccc12)c1ncccc1.c1n(C)c([n+]2ccccc12)c1ncccc1
• 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: 9.9759 ± 0.0002 Å
• b: 16.3834 ± 0.0006 Å
• c: 32.0639 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5240.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No