Information card for entry 3500012

Structure parameters

• Formula: C30 H44 Cl2 Cu F4 N12 O8 S2
• Calculated formula: C30 H22 Cl2 Cu F4 N12 O8 S2
• Title of publication: A Cu(II) polymeric compound with fluconazol
• Authors of publication: Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno
• Journal of publication: Personal communication to COD
• Year of publication: 2012
• a: 15.258 ± 0.003 Å
• b: 9.19 ± 0.002 Å
• c: 19.901 ± 0.004 Å
• α: 90°
• β: 128.6 ± 0.03°
• γ: 90°
• Cell volume: 2180.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.2407
• Residual factor for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections: 0.3248
• Weighted residual factors for significantly intense reflections: 0.2162
• Goodness-of-fit parameter for all reflections: 1.23
• Goodness-of-fit parameter for significantly intense reflections: 1.282
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No