Information card for entry 7710476

Structure parameters

• Formula: C46 H40 Fe N4 P2
• Calculated formula: C46 H40 Fe N4 P2
• SMILES: [Fe]1234([P](CCN1c1cccc5ccc[n]2c15)(c1ccccc1)c1ccccc1)[P](CCN3c1cccc2ccc[n]4c12)(c1ccccc1)c1ccccc1
• Title of publication: Electronic Insights into Aminoquinoline-Based PNHN Ligands: Protonation State Dictates Geometry While Coordination Environment Dictates N-H Acidity and Bond Strength
• Authors of publication: Gradiski, Matthew Viktor; Rennie, Benjamin E.; Lough, Alan; Morris, Robert H.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 18.3954 ± 0.0009 Å
• b: 10.9104 ± 0.0004 Å
• c: 19.8924 ± 0.0009 Å
• α: 90°
• β: 112.72 ± 0.002°
• γ: 90°
• Cell volume: 3682.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No