Information card for entry 7129108

Structure parameters

• Chemical name: AIR3
• Formula: C20.62 H19.53 Br0.05 N3.96 O1.9
• Calculated formula: C20.6256 H19.532 Br0.0468 N3.9532 O1.9064
• Title of publication: Self-assembly of a trigonal bipyramidal architecture with stabilisation of iron in three spin states.
• Authors of publication: Taylor, Lauren L. K.; Vitorica-Yrezabal, Iñigo J; Borilović, Ivana; Tuna, Floriana; Riddell, Imogen A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11252 - 11255
• a: 8.3959 ± 0.0014 Å
• b: 10.4913 ± 0.0017 Å
• c: 10.5635 ± 0.0018 Å
• α: 75.42 ± 0.014°
• β: 86.542 ± 0.013°
• γ: 79.753 ± 0.014°
• Cell volume: 886 ± 0.3 ų
• Cell temperature: 150 ± 0.3 K
• Ambient diffraction temperature: 150 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No