Information card for entry 2221813

Structure parameters

• Chemical name: 4-{[3-(4-Hydroxybenzylideneamino)-2,2-dimethylpropyl]iminiomethyl}phenolate dihydrate
• Formula: C19 H26 N2 O4
• Calculated formula: C19 H26 N2 O4
• SMILES: Oc1ccc(cc1)/C=N/CC(C/[NH+]=C/c1ccc([O-])cc1)(C)C.O.O
• Title of publication: 4-{[3-(4-Hydroxybenzylideneamino)-2,2-dimethylpropyl]iminiomethyl}phenolate dihydrate
• Authors of publication: Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1071 - o1072
• a: 13.0336 ± 0.0004 Å
• b: 11.5242 ± 0.0003 Å
• c: 12.4132 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.49 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes