Information card for entry 4302057

Structure parameters

• Formula: C22 H16 Cu F6 N4 O3
• Calculated formula: C22 H16 Cu F6 N4 O3
• SMILES: [Cu]1([n]2c(c3[n]1cccc3)cccc2)([OH2])(n1c(=O)c(ccc1)C(F)(F)F)n1c(=O)c(ccc1)C(F)(F)F
• Title of publication: Synthesis and X-ray Structures of a Series of Heteroleptic Selenites of Copper
• Authors of publication: Antonio Sousa-Pedrares; María Luz Durán; José Arturo García-Vázquez; Jaime Romero; Antonio Sousa; José A. Real
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4031 - 4043
• a: 7.2325 ± 0.0015 Å
• b: 18.721 ± 0.004 Å
• c: 16.265 ± 0.003 Å
• α: 90°
• β: 92.639 ± 0.004°
• γ: 90°
• Cell volume: 2199.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No