Information card for entry 7035500

Structure parameters

• Formula: C13 H15 Cl N3 O1.5
• Calculated formula: C13 H15 Cl N3 O1.5
• SMILES: c1n(C)c([n+]2ccccc12)c1ncccc1.[Cl-].O.O
• 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: 7.3552 ± 0.0005 Å
• b: 10.0184 ± 0.0006 Å
• c: 18.5955 ± 0.001 Å
• α: 90.392 ± 0.004°
• β: 92.574 ± 0.005°
• γ: 107.298 ± 0.005°
• Cell volume: 1306.66 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No