Information card for entry 4509738

Structure parameters

• Formula: C82 H64 N4 O26
• Calculated formula: C82 H64 N4 O26
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)[O-])C(=O)O.OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.c1ccc2c(cccc2)c1.c1cc(cc[nH+]1)/C=C\1C(=O)C(=C\c2cc[nH+]cc2)\CCC1.c1(cc(cc(c1)C(=O)O)C(=O)[O-])C(=O)O.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.c1cc(cc[nH+]1)/C=C1/C(=O)/C(=C/c2cc[nH+]cc2)CCC1
• Title of publication: Two-Dimensional Organic Brick-Wall Layers as Hosts for the Inclusion and Study of Aromatics Ensembles: Acid−Pyridine and Acid−Carbonyl Synthons for Multicomponent Materials
• Authors of publication: Santra, Ramkinkar; Biradha, Kumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4969
• a: 10.118 ± 0.0006 Å
• b: 12.2782 ± 0.0008 Å
• c: 15.1268 ± 0.001 Å
• α: 74.305 ± 0.002°
• β: 73.489 ± 0.002°
• γ: 88.505 ± 0.002°
• Cell volume: 1731.92 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No