Information card for entry 7703739

Structure parameters

• Formula: C61 H75 Cl4 Fe2 N17 O26
• Calculated formula: C61 H75 Cl4 Fe2 N17 O26
• Title of publication: Structural, magnetic, redox and theoretical characterization of seven-coordinate first-row transition metal complexes with a macrocyclic ligand containing two benzimidazolyl N-pendant arms.
• Authors of publication: Drahoš, Bohuslav; Císařová, Ivana; Laguta, Oleksii; Santana, Vinicius T.; Neugebauer, Petr; Herchel, Radovan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 4425 - 4440
• a: 13.8335 ± 0.0004 Å
• b: 14.9487 ± 0.0004 Å
• c: 18.7892 ± 0.0005 Å
• α: 77.147 ± 0.001°
• β: 76.102 ± 0.001°
• γ: 86.413 ± 0.001°
• Cell volume: 3677.05 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No