Information card for entry 7204216

Structure parameters

• Formula: C12 H16 Cl N O
• Calculated formula: C12 H16 Cl N O
• SMILES: Clc1cc(c(O)cc1C)/C(=N/CCC)C
• 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: 12.4205 ± 0.001 Å
• b: 7.1853 ± 0.0006 Å
• c: 25.571 ± 0.002 Å
• α: 90°
• β: 91.056 ± 0.006°
• γ: 90°
• Cell volume: 2281.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0761
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No