Information card for entry 7220006

Structure parameters

• Chemical name: (E)-2-methoxy-6-{[(3-nitrophenyl)imino]methyl}phenol
• Formula: C14 H12 N2 O4
• Calculated formula: C14 H12 N2 O4
• SMILES: c1c(cc(cc1)/N=C/c1cccc(c1O)OC)N(=O)=O
• Title of publication: Solid-state investigation on a new dimorphic substituted N-salicylidene compound: insights into its thermochromic behaviour
• Authors of publication: Carletta, A.; Dubois, J.; Tilborg, A.; Wouters, J.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 3509
• a: 12.8418 ± 0.0003 Å
• b: 7.5487 ± 0.0002 Å
• c: 26.461 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2565.1 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No