Information card for entry 7216608

Structure parameters

• Formula: C34 H28 N2 O6
• Calculated formula: C34 H28 N2 O6
• SMILES: c1cc(ccn1)/C=C/c1ccncc1.C(=O)(c1c(COc2ccc(OCc3c(C(=O)O)cccc3)cc2)cccc1)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: 8.9416 ± 0.0011 Å
• b: 8.1164 ± 0.001 Å
• c: 18.832 ± 0.002 Å
• α: 90°
• β: 91.627 ± 0.003°
• γ: 90°
• Cell volume: 1366.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1171
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2763
• Weighted residual factors for all reflections included in the refinement: 0.2994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No