Information card for entry 7701339

Structure parameters

• Formula: C22 H14 Cu F12 N4 O6
• Calculated formula: C22 H14 Cu F12 N4 O6
• Title of publication: Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes.
• Authors of publication: Kodrin, Ivan; Borovina, Mladen; Šmital, Luka; Valdés-Martínez, Jesús; Aakeröy, Christer B; Đaković, Marijana
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• a: 6.9635 ± 0.0012 Å
• b: 10.0912 ± 0.0014 Å
• c: 10.3229 ± 0.0016 Å
• α: 69.049 ± 0.014°
• β: 80.726 ± 0.014°
• γ: 83.957 ± 0.015°
• Cell volume: 667.68 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No