Information card for entry 7208043

Structure parameters

• Formula: C13 H11 Cl N2 O
• Calculated formula: C13 H11 Cl N2 O
• SMILES: c1(c(ccc(c1)Cl)O)/C=N/Cc1cnccc1
• Title of publication: Trans-keto* form detection in non photochromic N-salicylidene aminomethylpyridines
• Authors of publication: Robert, François; Jacquemin, Pierre-Loïc; Tinant, Bernard; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4396
• a: 13.864 ± 0.004 Å
• b: 6.004 ± 0.002 Å
• c: 14.041 ± 0.004 Å
• α: 90°
• β: 103.95 ± 0.02°
• γ: 90°
• Cell volume: 1134.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No