Information card for entry 1561780

Structure parameters

• Formula: C17 H22 Cu N4 O6.5
• Calculated formula: C17 H22 Cu N4 O6.5
• SMILES: [Cu]123(N(C(=O)[C@H](C)[NH2]1)CC(=O)O3)[n]1cccc3c1c1c(cc3)ccc[n]21.O.O.O.O
• Title of publication: Topologically diverse polycyclic aromatic hydrocarbons from pericyclic reactions with polyaromatic phospholes
• Authors of publication: Mokrai, Réka; Szűcs, Rózsa; Duffy, Matthew P.; Dorcet, Vincent; Roisnel, Thierry; Benkő, Zoltán; Nyulászi, László; Bouit, Pierre-Antoine; Hissler, Muriel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 8118 - 8124
• a: 8.984 ± 0.008 Å
• b: 17.472 ± 0.003 Å
• c: 12.48 ± 0.003 Å
• α: 90°
• β: 99.44 ± 0.01°
• γ: 90°
• Cell volume: 1932.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No