Information card for entry 4346884

Structure parameters

• Formula: C14 H15 Br Cu0.5 N4
• Calculated formula: C14 H15 Br Cu0.5 N4
• 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: 16.185 ± 0.005 Å
• b: 14.081 ± 0.004 Å
• c: 12.616 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2875.2 ± 1.5 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No