Information card for entry 7153523

Structure parameters

• Formula: C19.5 H19.5 Cl1.5 N3 O6
• Calculated formula: C19.5 H18.5 Cl1.5 N3 O6
• Title of publication: Self-replication vs. reactive binary complexes?manipulating recognition-mediated cycloadditions by simple structural modifications
• Authors of publication: Pearson, Russell J.; Kassianidis, Eleftherios; Slawin, Alexandra M. Z.; Philp, Douglas
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 23
• Pages of publication: 3434 - 3441
• a: 12.342 ± 0.017 Å
• b: 28.44 ± 0.04 Å
• c: 13.777 ± 0.019 Å
• α: 90°
• β: 107.291 ± 0.018°
• γ: 90°
• Cell volume: 4617 ± 11 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.6464
• Residual factor for significantly intense reflections: 0.162
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.5156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No