Information card for entry 4306120

Structure parameters

• Formula: C48.4 H48 B2 F8 Fe N16.4 O0.6
• Calculated formula: C48.4 H48 B2 F8 Fe N16.4 O0.6
• Title of publication: High and Low Spin Mononuclear and Dinuclear Iron(II) Complexes of 4-Amino and 4-Pyrrolyl-3,5-di(2-pyridyl)-4H-1,2,4-triazoles
• Authors of publication: Jonathan A. Kitchen; Andy Noble; Carsten D. Brandt; Boujemaa Moubaraki; Keith S. Murray; Sally Brooker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9450 - 9458
• a: 12.406 ± 0.005 Å
• b: 13.561 ± 0.005 Å
• c: 16.564 ± 0.005 Å
• α: 73.621 ± 0.005°
• β: 70.39 ± 0.005°
• γ: 84.548 ± 0.005°
• Cell volume: 2518.5 ± 1.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No