Information card for entry 7032874

Structure parameters

• Common name: 5b.solv [Fe(k3-P,N,P-PNP-Ph)2](Cl)2.solv 1610
• Chemical name: 5b.solv – [Fe(k^3^-P,N,P-PNP-Ph)~2~](Cl)~2~.solv
• Formula: C58 H50 Cl2 Fe N6 P4
• Calculated formula: C58 H50 Cl2 Fe N6 P4
• SMILES: c12cccc3[n]1[Fe]14([P](c5ccccc5)(N2)c2ccccc2)([n]2c(cccc2N[P]4(c2ccccc2)c2ccccc2)N[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(N3)c1ccccc1.[Cl-].[Cl-]
• Title of publication: Iron(II) complexes featuring κ3- and κ2-bound PNP pincer ligands–the significance of sterics.
• Authors of publication: Glatz, Mathias; Bichler, Bernhard; Mastalir, Matthias; Stöger, Berthold; Weil, Matthias; Mereiter, Kurt; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 281 - 294
• a: 15.1224 ± 0.0002 Å
• b: 15.1224 ± 0.0002 Å
• c: 30.8856 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7063.13 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No