Information card for entry 8102374

Structure parameters

• Formula: C15 H18 Cl N O7
• Calculated formula: C15 H18 Cl N O7
• SMILES: Cl(=O)(=O)(=O)[O-].[NH+](=C\c1cccc(OC)c1O)/c1ccc(C)cc1.O
• Title of publication: Crystal structure of 2-(4-methylanilinomethyl)-6-methoxyphenol perchlorate monohydrate, [C15H16NO2]ClO4 · H2O
• Authors of publication: Hui-Duo Xian; Hua-Qiong Li; Jian-Feng Liu; Guo-Liang Zhao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 2
• Pages of publication: 189
• a: 7.7572 ± 0.0003 Å
• b: 9.5138 ± 0.0004 Å
• c: 11.5187 ± 0.0005 Å
• α: 90.286 ± 0.003°
• β: 92.226 ± 0.003°
• γ: 101.786 ± 0.002°
• Cell volume: 831.46 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.115
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No