Information card for entry 4111460

Structure parameters

• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: C1[C@H](NC(=O)OCc2ccccc2)CC[C@@H]1NC(=O)OCc1ccccc1
• Title of publication: Duplex Molecular Strands Based on the 3,6-Diaminopyridazine Hydrogen Bonding Motif: Amplifying Small-Molecule Self-Assembly Preferences through Preorganization and Iterative Arrangement of Binding Residues
• Authors of publication: Hegui Gong; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1719 - 1725
• a: 9.5911 ± 0.0004 Å
• b: 38.692 ± 0.002 Å
• c: 5.0505 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1874.23 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No