Information card for entry 7204212

Structure parameters

• Formula: C9 H10 Cl N O
• Calculated formula: C9 H10 Cl N O
• SMILES: Clc1cc(c([O-])cc1)C(=[NH+]\C)\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: 6.411 ± 0.001 Å
• b: 7.273 ± 0.001 Å
• c: 10.251 ± 0.002 Å
• α: 99.03 ± 0.03°
• β: 95.57 ± 0.03°
• γ: 105.59 ± 0.03°
• Cell volume: 449.79 ± 0.16 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: 0.0591
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No