Information card for entry 2220373

Structure parameters

• Chemical name: 4-chloro-2-[tris(hydroxymethyl)methyliminiomethyl]phenolate
• Formula: C11 H14 Cl N O4
• Calculated formula: C11 H13.9985 Cl N O3.9975
• SMILES: OCC(N/C=C1/C=C(Cl)C=CC1=O)(CO)CO
• Title of publication: Low-temperature redetermination of 4-chloro-2-[tris(hydroxymethyl)methyliminomethyl]phenol as zwitterionic 4-chloro-2-[tris(hydroxymethyl)methyliminiomethyl]phenolate
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2455
• a: 7.0174 ± 0.0001 Å
• b: 10.1935 ± 0.0001 Å
• c: 16.7234 ± 0.0002 Å
• α: 79.52 ± 0.001°
• β: 89.031 ± 0.001°
• γ: 85.258 ± 0.001°
• Cell volume: 1172.27 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes