Information card for entry 2013769

Structure parameters

• Common name: MeSalen
• Chemical name: N,N-bis(2-methoxybenzylidene)ethane-1,2-diamine
• Formula: C18 H20 N2 O2
• Calculated formula: C18 H20 N2 O2
• SMILES: COc1ccccc1/C=N/CC/N=C/c1ccccc1OC
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-methoxybenzylidene) adducts of ethane-1,2-diamine, propane-1,3-diamine and butane-1,4-diamine
• Authors of publication: Reglinski, John; Taylor, Michelle K; Kennedy, Alan R
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o169 - o172
• a: 7.8727 ± 0.0002 Å
• b: 8.9846 ± 0.0002 Å
• c: 11.3927 ± 0.0003 Å
• α: 90°
• β: 96.345 ± 0.001°
• γ: 90°
• Cell volume: 800.9 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No