Information card for entry 4346879

Structure parameters

• Formula: C24 H24 Cl2 Cu N6 O8.38
• Calculated formula: C24 H24 Cl2 Cu N6 O8.375
• Title of publication: Multifrequency cw-EPR and DFT Studies of an Apparent Compressed Octahedral Cu(II) Complex.
• Authors of publication: Hall, Nikita; Orio, Maylis; Gennari, Marcello; Wills, Christopher; Molton, Florian; Philouze, Christian; Jameson, Geoffrey B.; Halcrow, Malcolm A.; Blackman, Allan G.; Duboc, Carole
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1497 - 1504
• a: 40.424 ± 0.006 Å
• b: 40.424 ± 0.006 Å
• c: 14.838 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24247 ± 7 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No