Information card for entry 4130847

Structure parameters

• Formula: C24 H17 N O6
• Calculated formula: C24 H17 N O6
• SMILES: O(C(=O)c1ccc(cc1)C#Cc1c(N(=O)=O)cc(c2ccc(cc2)C(=O)OC)cc1)C
• Title of publication: Establishing Porosity Gradients within Metal-Organic Frameworks Using Partial Postsynthetic Ligand Exchange.
• Authors of publication: Liu, Chong; Zeng, Chenjie; Luo, Tian-Yi; Merg, Andrea D.; Jin, Rongchao; Rosi, Nathaniel L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12045 - 12048
• a: 7.417 ± 0.0004 Å
• b: 10.589 ± 0.0006 Å
• c: 25.5745 ± 0.0016 Å
• α: 90°
• β: 93.439 ± 0.005°
• γ: 90°
• Cell volume: 2005 ± 0.2 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.2448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.538
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No