Information card for entry 4509737

Structure parameters

• Formula: C70 H54 N4 O14
• Calculated formula: C70 H54 N4 O14
• SMILES: c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.c12c3c4cccc3ccc1cccc2cc4.C1(=O)C(=C\c2cc[nH+]cc2)\CCC/C1=C\c1ccncc1.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.C1(=O)/C(=C/c2cc[nH+]cc2)CCCC\1=C/c1ccncc1
• 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: 10.0728 ± 0.0008 Å
• b: 18.7475 ± 0.0014 Å
• c: 15.757 ± 0.0012 Å
• α: 90°
• β: 107.321 ± 0.002°
• γ: 90°
• Cell volume: 2840.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1344
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No