Information card for entry 4306116

Structure parameters

• Formula: C26 H28 Cl2 Fe N12 O2
• Calculated formula: C26 H28 Cl2 Fe N12 O2
• SMILES: c1cccc2c3n(N)c(c4ccccn4)n[n]3[Fe]3([n]12)([n]1ccccc1c1[n]3nc(c2ccccn2)n1N)(Cl)Cl.CO.CO
• 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: 20.4943 ± 0.0011 Å
• b: 11.0559 ± 0.0005 Å
• c: 16.533 ± 0.0008 Å
• α: 90°
• β: 128.057 ± 0.002°
• γ: 90°
• Cell volume: 2949.7 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No