Information card for entry 7118978

Structure parameters

• Common name: TCA
• Formula: C21 H15 N O6
• Calculated formula: C21 H15 N O6
• SMILES: OC(=O)c1ccc(N(c2ccc(C(=O)O)cc2)c2ccc(cc2)C(=O)O)cc1
• Title of publication: A permanently porous single molecule H-bonded organic framework for selective CO2 capture
• Authors of publication: Nandi, Shyamapada; Chakraborty, Debanjan; Vaidhyanathan, Ramanathan
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 45
• Pages of publication: 7249 - 7252
• a: 7.235 ± 0.0009 Å
• b: 27.116 ± 0.004 Å
• c: 50.042 ± 0.006 Å
• α: 90°
• β: 92.752 ± 0.006°
• γ: 90°
• Cell volume: 9806 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1716
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2563
• Weighted residual factors for all reflections included in the refinement: 0.3048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No