Information card for entry 2005423

Structure parameters

• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: Oc1ccccc1/C=N/c1ccc(C)c(c1)/N=C/c1ccccc1O
• Title of publication: Packing of Four Independent Molecules: 1-Methyl-<i>N</i>,<i>N</i>'-bis(salicylidene)-2,4-phenylenediamine
• Authors of publication: Alcock, N. W.; Clase, H. J.; Willey, G. R.; Daly, L. T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2340 - 2343
• a: 9.553 ± 0.009 Å
• b: 19.2 ± 0.03 Å
• c: 18.607 ± 0.018 Å
• α: 90°
• β: 101.76 ± 0.07°
• γ: 90°
• Cell volume: 3341 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2251
• Residual factor for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections: 0.4
• Weighted residual factors for significantly intense reflections: 0.2846
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.362
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes