Information card for entry 7208042

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: c1(c(cccc1)O)/C=N/Cc1ncccc1
• 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: 9.863 ± 0.003 Å
• b: 10.363 ± 0.003 Å
• c: 11.563 ± 0.003 Å
• α: 90°
• β: 113.28 ± 0.02°
• γ: 90°
• Cell volume: 1085.6 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No