Information card for entry 4350529

Structure parameters

• Formula: C2 H2.25 Br1.25 Cu2.5 N3 O0.25
• Calculated formula: C2 H2 Br0.25 Cu1.5 N3
• Title of publication: Solid-state coordination chemistry of the Cu/triazolate/X system (X = F-, Cl-, Br-, I-, OH-, and SO4(2-)).
• Authors of publication: Ouellette, Wayne; Prosvirin, Andrey V.; Chieffo, Vincent; Dunbar, Kim R.; Hudson, Bruce; Zubieta, Jon
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9346 - 9366
• a: 28.6782 ± 0.0014 Å
• b: 28.6782 ± 0.0014 Å
• c: 6.527 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5368.1 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0702
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No