Information card for entry 4301800

Structure parameters

• Formula: C40 H43.5 F6 Fe N11.5 P
• Calculated formula: C40 H42 F5.9988 Fe N11.5 P0.9998
• Title of publication: Zn and Fe Complexes Containing a Redox Active Macrocyclic Biquinazoline Ligand
• Authors of publication: Priyabrata Banerjee; Anna Company; Thomas Weyhermüller; Eckhard Bill; Corinna R. Hess
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2944 - 2955
• a: 12.745 ± 0.0009 Å
• b: 16.2154 ± 0.0011 Å
• c: 21.2095 ± 0.0014 Å
• α: 90°
• β: 110.649 ± 0.002°
• γ: 90°
• Cell volume: 4101.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No