Information card for entry 4346881

Structure parameters

• Formula: C48 H52 Cl4 N12 O18 Zn2
• Calculated formula: C48 H52 Cl4 N12 O18 Zn2
• 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: 22.674 ± 0.005 Å
• b: 14.38 ± 0.003 Å
• c: 18.106 ± 0.004 Å
• α: 90°
• β: 113.286 ± 0.009°
• γ: 90°
• Cell volume: 5423 ± 2 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No