Information card for entry 2244222

Structure parameters

• Chemical name: (5<i>E</i>,5'<i>E</i>,6<i>Z</i>,6'<i>Z</i>)-6,6'-[Ethane-1,2-diylbis(azanylylidene)]bis{5-[2-(4-fluorophenyl)hydrazono]-3,3-dimethylcyclohexanone} 2.5-hydrate
• Formula: C30 H39 F2 N6 O4.5
• Calculated formula: C30 H39 F2 N6 O4.5
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT study of (5<i>E</i>,5'<i>E</i>,6<i>Z</i>,6'<i>Z</i>)-6,6'-[ethane-1,2-diyl-bis(aza-nylyl-idene)]bis-{5-[2-(4-fluoro-phen-yl)hydra-zono]-3,3-di-methyl-cyclo-hexa-none} 2.5-hydrate.
• Authors of publication: Kurbanova, Malahat Musrat; Faizi, Md Serajul Haque; Cinar, Emine Berrin; Jamal, Asif; Çemberci, Mustafa; Sadigova, Arzu; Askerov, Rizvan; Dege, Necmi; Nabi, Tahera
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 297 - 301
• a: 22.7715 ± 0.0019 Å
• b: 17.2794 ± 0.0015 Å
• c: 25.64 ± 0.003 Å
• α: 90°
• β: 112.297 ± 0.001°
• γ: 90°
• Cell volume: 9334.4 ± 1.6 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: 0.1345
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes