Information card for entry 4130848

Structure parameters

• Formula: C16 H10 Br N O4
• Calculated formula: C16 H10 Br N O4
• SMILES: Brc1cc(N(=O)=O)c(cc1)C#Cc1ccc(C(=O)OC)cc1
• 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: 3.9365 ± 0.0008 Å
• b: 12.261 ± 0.002 Å
• c: 15.859 ± 0.003 Å
• α: 111.241 ± 0.013°
• β: 91.027 ± 0.015°
• γ: 91.753 ± 0.015°
• Cell volume: 712.8 ± 0.2 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No