Information card for entry 7216606

Structure parameters

• Formula: C22 H18 O6
• Calculated formula: C22 H18 O6
• SMILES: O=C(O)c1ccccc1COc1ccccc1OCc1ccccc1C(=O)O
• Title of publication: Solid-state self-assembly of 1,4-bis(2-carboxybenzyloxy)benzene in the presence and absence of aromatic amines
• Authors of publication: Liu, Rong; Valiyaveettil, Suresh; Mok, Kum-Fun; Vittal, Jagadese J.; Hoong, Angelia Kar Min
• Journal of publication: CrystEngComm
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 95
• Pages of publication: 574
• a: 15.1936 ± 0.0002 Å
• b: 7.2404 ± 0.0001 Å
• c: 17.3198 ± 0.0001 Å
• α: 90°
• β: 96.105 ± 0.001°
• γ: 90°
• Cell volume: 1894.51 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No