Information card for entry 4023309

Structure parameters

• Formula: C37 H29 Br N2 O4
• Calculated formula: C37 H29 Br N2 O4
• SMILES: Brc1ccc(CC23c4c(OC(=O)c5ncncc5)ccc(OC(=O)C(C)(C)C)c4C(c4ccccc24)c2ccccc32)cc1
• Title of publication: Stacking Interactions between Nitrogen-Containing Six-Membered Heterocyclic Aromatic Rings and Substituted Benzene: Studies in Solution and in the Solid State
• Authors of publication: Benjamin W. Gung; Francis Wekesa; Charles L. Barnes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1803 - 1808
• a: 9.7052 ± 0.0009 Å
• b: 11.7214 ± 0.0011 Å
• c: 14.5203 ± 0.0014 Å
• α: 100.476 ± 0.002°
• β: 102.547 ± 0.002°
• γ: 108.457 ± 0.002°
• Cell volume: 1472.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No