Information card for entry 1546793

Structure parameters

• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@H](N[C@H]([C@@H]12)C(=O)OC)c1ccc(cc1)C)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@@H](N[C@@H]([C@H]12)C(=O)OC)c1ccc(cc1)C)c1ccccc1
• Title of publication: Catalysis of a 1,3-dipolar reaction by distorted DNA incorporating a heterobimetallic platinum (II) and copper (II) complex
• Authors of publication: Rivilla de la Cruz, Iván; de Cózar, Abel; Schäfer, Thomas; Hernandez, Frank J.; Bittner, Alexander M.; Eleta, Aitziber; Aboudzadeh, Ali; SANTOS, JOSE IGNACIO; Miranda, José Ignacio; Cossio, Fernando
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 6.1168 ± 0.0003 Å
• b: 12.5792 ± 0.001 Å
• c: 13.3742 ± 0.001 Å
• α: 113.132 ± 0.007°
• β: 92.441 ± 0.005°
• γ: 103.376 ± 0.005°
• Cell volume: 910.36 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No