Information card for entry 7117459

Structure parameters

• Chemical name: 1,3,5-tris(4-carboxyphenyl)benzene
• Formula: C27 H18 O6
• Calculated formula: C27 H18 O6
• SMILES: c1(cc(cc(c1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
• Title of publication: High surface area and Z' in a thermally stable 8-fold polycatenated hydrogen-bonded framework.
• Authors of publication: Zentner, Cassandra A.; Lai, Holden W. H.; Greenfield, Joshua T.; Wiscons, Ren A.; Zeller, Matthias; Campana, Charles F.; Talu, Orhan; FitzGerald, Stephen A.; Rowsell, Jesse L. C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 58
• Pages of publication: 11642 - 11645
• a: 31.419 ± 0.006 Å
• b: 30.116 ± 0.006 Å
• c: 45.32 ± 0.009 Å
• α: 90°
• β: 90.412 ± 0.002°
• γ: 90°
• Cell volume: 42881 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No