Information card for entry 7204215

Structure parameters

• Formula: C11 H14 Cl N O
• Calculated formula: C11 H14 Cl N O
• SMILES: Clc1cc(C(C)=[NH+]CC)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: 6.984 ± 0.001 Å
• b: 7.515 ± 0.002 Å
• c: 11.298 ± 0.002 Å
• α: 75.26 ± 0.03°
• β: 79.65 ± 0.03°
• γ: 72.89 ± 0.03°
• Cell volume: 544.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No