Information card for entry 4509742

Structure parameters

• Formula: C45 H34 N2 O7
• Calculated formula: C45 H34 N2 O7
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O=C1C(=C\c2ccncc2)\CCC/C1=C\c1ccncc1.c12c(c3c(c4c1cccc4)cccc3)cccc2
• 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: 9.6986 ± 0.0007 Å
• b: 14.6317 ± 0.0011 Å
• c: 14.7229 ± 0.0011 Å
• α: 61.082 ± 0.002°
• β: 73.527 ± 0.002°
• γ: 84.036 ± 0.002°
• Cell volume: 1752.3 ± 0.2 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: 0.0861
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No