Information card for entry 7204214

Structure parameters

• Formula: C10 H12 Cl N O
• Calculated formula: C10 H12 Cl N O
• SMILES: Clc1cc(C(C)=[NH+]C)c([O-])cc1C
• Title of publication: Low barrier hydrogen bonds in sterically modified Schiff bases
• Authors of publication: Filarowski, Aleksander; Koll, Aleksander; Glowiak, Tadeusz
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 835
• a: 4.867 ± 0.001 Å
• b: 12.082 ± 0.002 Å
• c: 16.367 ± 0.003 Å
• α: 90°
• β: 90.35 ± 0.03°
• γ: 90°
• Cell volume: 962.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No