Information card for entry 4338207

Structure parameters

• Formula: C30 H31 Fe N4 P
• Calculated formula: C30 H31 Fe N4 P
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)C)[N](=C(C=C([N]1=Cc1[n]2cccc1)C)C)Cc1[n]3cccc1
• Title of publication: Iron Complexes Derived from {nacnac-(CH2py)2}(-) and {nacnac-(CH2py)(CHpy)}(n) Ligands: Stabilization of Iron(II) via Redox Noninnocence.
• Authors of publication: Williams, Valerie A.; Wolczanski, Peter T.; Sutter, Jörg; Meyer, Karsten; Lobkovsky, Emil B.; Cundari, Thomas R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4459 - 4474
• a: 17.4724 ± 0.0006 Å
• b: 10.0996 ± 0.0003 Å
• c: 14.569 ± 0.0005 Å
• α: 90°
• β: 101.879 ± 0.001°
• γ: 90°
• Cell volume: 2515.85 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No