Information card for entry 7719774

Structure parameters

• Formula: C62 H41 F6 Fe N6 O6 P2 S2
• Calculated formula: C60 H47 F6 Fe N5 O6 P2 S2
• Title of publication: A tetradentate benzannulated P^N^N^P ligand and its Fe(II) complex: synthesis, characterization, and electrocatalytic hydrogen evolution.
• Authors of publication: Sidhu, Baldeep K.; Kacperkiewicz, Amelia; Braun, Jason D.; Herbert, David E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 46
• Pages of publication: 17211 - 17220
• a: 12.553 ± 0.004 Å
• b: 17.05 ± 0.005 Å
• c: 27.154 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5812 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No