Information card for entry 7057583

Structure parameters

• Formula: C40 H60 N12 O12
• Calculated formula: C40 H60 N12 O12
• Title of publication: A long-range tautomeric effect on a new Schiff isoniazid analogue, evidenced by NMR study and X-ray crystallography
• Authors of publication: Tănase, Constantin I.; Drăghici, Constantin; Shova, Sergiu; Hanganu, Anamaria; Gal, Emese; Munteanu, Cristian V. A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 17
• Pages of publication: 14459
• a: 6.6116 ± 0.0002 Å
• b: 12.1182 ± 0.0005 Å
• c: 15.0179 ± 0.0007 Å
• α: 110.945 ± 0.004°
• β: 98.955 ± 0.003°
• γ: 92.334 ± 0.003°
• Cell volume: 1103.97 ± 0.08 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No