Information card for entry 7701344

Structure parameters

• Formula: C34 H22 Cu F12 N4 O6
• Calculated formula: C34 H22 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: 11.3294 ± 0.0005 Å
• b: 22.7479 ± 0.0006 Å
• c: 7.3599 ± 0.0003 Å
• α: 90°
• β: 103.836 ± 0.004°
• γ: 90°
• Cell volume: 1841.76 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No