Information card for entry 4306117

Structure parameters

• Formula: C34 H32 Cl2 Fe N12 O2
• Calculated formula: C34 H32 Cl2 Fe N12 O2
• SMILES: c1cccc2c3[n](nc(c4ncccc4)n3n3cccc3)[Fe]3([n]12)(Cl)([n]1ccccc1c1[n]3nc(c2ccccn2)n1n1cccc1)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: 8.466 ± 0.002 Å
• b: 9.803 ± 0.002 Å
• c: 12.306 ± 0.003 Å
• α: 69.376 ± 0.011°
• β: 75.562 ± 0.013°
• γ: 75.384 ± 0.011°
• Cell volume: 910.3 ± 0.4 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No