Information card for entry 4519124

Structure parameters

• Formula: C19 H22 Br N O4
• Calculated formula: C19 H22 Br N O4
• SMILES: Brc1ccc(C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC)cc1
• 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: 10.0953 ± 0.0005 Å
• b: 7.4452 ± 0.0003 Å
• c: 24.3942 ± 0.0011 Å
• α: 90°
• β: 98.071 ± 0.002°
• γ: 90°
• Cell volume: 1815.34 ± 0.14 ų
• Cell temperature: 166 ± 2 K
• Ambient diffraction temperature: 166.15 K
• Number of distinct elements: 5
• 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: 0.1117
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No