Information card for entry 4519127

Structure parameters

• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: O=C(OCC)C1=C(NC(=C(C1c1ccc(cc1)C)C(=O)OCC)C)C
• Title of publication: Intrinsic-Unsaturation-Enriched Biporous and Chemorobust Cu(II) Framework for Efficient Catalytic CO₂ Fixation and Pore-Fitting Actuated Size-Exclusive Hantzsch Condensation with Mechanistic Validation.
• Authors of publication: Seal, Nilanjan; Neogi, Subhadip
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 46
• Pages of publication: 55123 - 55135
• a: 10.116 ± 0.013 Å
• b: 7.483 ± 0.009 Å
• c: 24.57 ± 0.04 Å
• α: 90°
• β: 97.88 ± 0.06°
• γ: 90°
• Cell volume: 1842 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3129
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.2417
• Weighted residual factors for all reflections included in the refinement: 0.3863
• 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: No