Information card for entry 7212990

Structure parameters

• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• SMILES: Oc1ccccc1/C=[NH+]/c1ccccc1C(=O)[O-]
• Title of publication: Hydrogen bonding properties and intermediate structure of N-(2-carboxyphenyl)salicylidenimine
• Authors of publication: Ligtenbarg, Alette G. J.; Hage, Ronald; Meetsma, Auke; Feringa, Ben L.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 4
• Pages of publication: 807
• a: 14.831 ± 0.001 Å
• b: 6.718 ± 0.001 Å
• c: 22.66 ± 0.005 Å
• α: 90°
• β: 97.61 ± 0.005°
• γ: 90°
• Cell volume: 2237.8 ± 0.6 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No