Information card for entry 4116768

Structure parameters

• Chemical name: N-(5-chloro-2-hydroxybenzylidene)-4-hydroxyaniline
• Formula: C13 H10 Cl N O2
• Calculated formula: C13 H10 Cl N O2
• SMILES: c1(c(ccc(c1)Cl)[O-])/C=[NH+]/c1ccc(cc1)O
• Title of publication: Crystal Structure Change for the Thermochromy of N-Salicylideneanilines. The First Observation by X-ray Diffraction
• Authors of publication: Keiichiro Ogawa; Yoshiro Kasahara; Yohko Ohtani; Jun Harada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 7107 - 7108
• a: 7.0435 ± 0.0018 Å
• b: 12.459 ± 0.003 Å
• c: 12.4827 ± 0.0019 Å
• α: 90°
• β: 92.031 ± 0.018°
• γ: 90°
• Cell volume: 1094.7 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No