Information card for entry 2016257

Structure parameters

• Chemical name: 2-(4-chlorophenyl)-4-methylchromenium perchlorate
• Formula: C16 H12 Cl2 O5
• Calculated formula: C16 H12 Cl2 O5
• SMILES: [O+]1c2ccccc2C(=CC=1c1ccc(cc1)Cl)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Two polymorphs of 2-(4-chlorophenyl)-4-methylchromenium perchlorate
• Authors of publication: Alexander D. Roshal; Artur Sikorski; Vyacheslav N. Baumer; Alexander I. Novikov; Jerzy Błażejowski
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o626 - o630
• a: 11.029 ± 0.0019 Å
• b: 12.817 ± 0.002 Å
• c: 11.2083 ± 0.0018 Å
• α: 90°
• β: 90.173 ± 0.013°
• γ: 90°
• Cell volume: 1584.4 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes