Information card for entry 7126736

Structure parameters

• Formula: C38 H38 B2 Fe N2 P2
• Calculated formula: C38 H38 B2 Fe N2 P2
• SMILES: [Fe]12345[P](c6c([N]2(CC[N]3(c2ccccc2[P]1(c1ccccc1)c1ccccc1)[BH2][H]4)[BH2][H]5)cccc6)(c1ccccc1)c1ccccc1
• Title of publication: Metal-ligand cooperativity across two sites of a square planar iron(ii) complex ligated by a tetradentate PNNP ligand.
• Authors of publication: Hatzis, Gregory P.; Thomas, Christine M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 61
• Pages of publication: 8611 - 8614
• a: 14.1841 ± 0.0008 Å
• b: 14.9374 ± 0.0009 Å
• c: 23.6074 ± 0.0014 Å
• α: 104.204 ± 0.002°
• β: 92.996 ± 0.002°
• γ: 105.812 ± 0.002°
• Cell volume: 4627.2 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0755
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No