Information card for entry 1546794

Structure parameters

• Formula: C18 H16 N2 O4 S
• Calculated formula: C18 H16 N2 O4 S
• SMILES: s1c([C@@H]2N[C@H](C(=O)OC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)ccc1.s1c([C@H]2N[C@@H](C(=O)OC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)ccc1
• 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: 6.5875 ± 0.0001 Å
• b: 25.7074 ± 0.0003 Å
• c: 10.0552 ± 0.0001 Å
• α: 90°
• β: 101.245 ± 0.001°
• γ: 90°
• Cell volume: 1670.13 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No