Information card for entry 7710480

Structure parameters

• Formula: C112 H70 B2 Cl4 F48 Fe N4 P2
• Calculated formula: C112 H70 B2 Cl4 F48 Fe N4 P2
• 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: 12.6141 ± 0.0004 Å
• b: 18.3139 ± 0.0006 Å
• c: 24.3958 ± 0.0008 Å
• α: 90°
• β: 95.214 ± 0.002°
• γ: 90°
• Cell volume: 5612.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No