Information card for entry 7220008

Structure parameters

• Chemical name: P3-PolymorphI-Pbca
• Formula: C14 H12 N2 O4
• Calculated formula: C14 H12 N2 O4
• 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: 12.4915 ± 0.0015 Å
• b: 7.5972 ± 0.0014 Å
• c: 26.1737 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2483.9 ± 0.6 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: 0.0517
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No