Information card for entry 4338205

Structure parameters

• Formula: C23 H36 Fe N4 P2
• Calculated formula: C23 H36 Fe N4 P2
• SMILES: [Fe]123([P](C)(C)C)([P](C)(C)C)[n]4ccccc4C[N]1=C(C=C([N]2=Cc1[n]3cccc1)C)C
• 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: 10.1579 ± 0.0008 Å
• b: 16.4764 ± 0.0012 Å
• c: 15.078 ± 0.0011 Å
• α: 90°
• β: 103.175 ± 0.003°
• γ: 90°
• Cell volume: 2457.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338204
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No