Information card for entry 7246761

Structure parameters

• Chemical name: ï?1/2hiral trans(+)N,N'-bis-(salicylidene)-1,2-diaminocyclohexane Schif base
• Formula: C20 H22 N2 O2
• Calculated formula: C20 H22 N2 O2
• Title of publication: DFT stimulation and experimental insights of chiral Cu(II)-salen scaffold within the pocket of MWW-zeolite and its catalytic study.
• Authors of publication: Lakhani, Pratikkumar; Chodvadiya, Darshil; Jha, Prafulla K.; Gupta, Vivek Kumar; Trzybiński, Damian; Wozniak, Krzysztof; Kurzydłowski, Krzysztof; Goutam, U. K.; Srivastava, Himanshu; Modi, Chetan K.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 20
• Pages of publication: 14374 - 14386
• a: 15.7967 ± 0.0003 Å
• b: 11.6889 ± 0.0002 Å
• c: 9.4813 ± 0.0002 Å
• α: 90°
• β: 97.276 ± 0.002°
• γ: 90°
• Cell volume: 1736.59 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No