Information card for entry 7108491

Structure parameters

• Formula: C15 H14 N4 O4
• Calculated formula: C15 H14 N4 O4
• SMILES: O(C(=O)/C(=N/Nc1ccc(N(=O)=O)cc1)c1ncccc1)CC
• Title of publication: Unusual para-substituent effects on the intramolecular hydrogen-bond in hydrazone-based switches
• Authors of publication: Xin Su; Mart Lokov; Agnes Kutt; Ivo Leito; Ivan Aprahamian
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10490
• a: 6.6841 ± 0.0005 Å
• b: 19.9101 ± 0.0015 Å
• c: 22.7748 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3030.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No