Information card for entry 2242935

Structure parameters

• Chemical name: (<i>E</i>)-2-Chloro-5-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}phenol acetonitrile hemisolvate
• Formula: C14 H10.5 Cl N4.5 O5
• Calculated formula: C14 H10.5 Cl N4.5 O5
• Title of publication: Crystal structure and DFT study of (<i>E</i>)-2-chloro-4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}phenol acetonitrile hemisolvate
• Authors of publication: Dege, Necmi; Faizi, Md. Serajul Haque; Doğan, Onur Erman; Ağar, Erbil; Golenya, Irina A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 770 - 773
• a: 12.0614 ± 0.0011 Å
• b: 9.696 ± 0.0006 Å
• c: 26.688 ± 0.002 Å
• α: 90°
• β: 99.619 ± 0.007°
• γ: 90°
• Cell volume: 3077.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes