Information card for entry 2105072

Structure parameters

• Chemical name: pyridinium chlorochromate
• Formula: C5 H6 Cl Cr N O3
• Calculated formula: C5 H6 Cl Cr N O3
• SMILES: [Cr](Cl)(=O)(=O)=O.[nH+]1ccccc1
• Title of publication: Structures and phase transitions in a new ferroelectric ‒ pyridinium chlorochromate ‒ studied by X-ray diffraction, DSC and dielectric methods
• Authors of publication: Małuszyńska, Hanna; Czarnecki, Piotr; Czarnecka, Anna; Pajak, Zdzisław
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: 128 - 136
• a: 7.3539 ± 0.0003 Å
• b: 8.4985 ± 0.0003 Å
• c: 12.9706 ± 0.0006 Å
• α: 90°
• β: 95.481 ± 0.003°
• γ: 90°
• Cell volume: 806.92 ± 0.06 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes