Information card for entry 4306119

Structure parameters

• Formula: C36 H34 Cl4 Fe2 N14 O18
• Calculated formula: C36 H34 Cl4 Fe2 N14 O18
• SMILES: c1cccc2c3n4[n]5c(c6cccc[n]6[Fe]65([n]5ccccc5c5[n]6[n]6[Fe]4([n]12)([OH2])([N]#CC)[n]1c(c6[n]5n2cccc2)cccc1)([OH2])[N]#CC)n3n1cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 9.9054 ± 0.0002 Å
• b: 10.59 ± 0.0001 Å
• c: 11.9256 ± 0.0002 Å
• α: 76.919 ± 0.001°
• β: 74.954 ± 0.001°
• γ: 85.492 ± 0.001°
• Cell volume: 1176.48 ± 0.03 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No