Information card for entry 4322552

Structure parameters

• Formula: C25 H19 Cl2 Fe N8 O2
• Calculated formula: C25 H19 Cl2 Fe N8 O2
• SMILES: [Fe]1234([N](=Nc5cccc[n]15)C(=NO3)c1ccccc1)[n]1ccccc1N=[N]2C(=NO4)c1ccccc1.C(Cl)Cl
• Title of publication: Regiospecific Oximato Coordination at the Oxygen Site: Ligand Design and Low-Spin MnII and FeII/III Species
• Authors of publication: Sanjib Ganguly; Soma Karmakar; Chandan Kumar Pal; Animesh Chakravorty
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5984 - 5987
• a: 14.254 ± 0.006 Å
• b: 10.742 ± 0.006 Å
• c: 16.719 ± 0.008 Å
• α: 90°
• β: 92.35 ± 0.04°
• γ: 90°
• Cell volume: 2558 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.209
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections: 0.2608
• Weighted residual factors for significantly intense reflections: 0.1633
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No