Information card for entry 7032878

Structure parameters

• Formula: C40 H78 B2 F8 Fe N6 O2 P4
• Calculated formula: C40 H78 B2 F8 Fe N6 O2 P4
• SMILES: [B](F)(F)(F)[F-].c12cccc3[n]1[Fe]14([n]5c(cccc5N[P]4(CCC)CCC)N[P]1(CCC)CCC)([P](CCC)(CCC)N2)[P](CCC)(CCC)N3.O=C(C)C.O=C(C)C.[B](F)(F)(F)[F-]
• 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: 15.178 ± 0.0006 Å
• b: 21.4529 ± 0.0009 Å
• c: 16.2363 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5286.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c b :1
• Hall space group symbol: C 2 2 -1ac
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for significantly intense reflections: 1.74
• Goodness-of-fit parameter for all reflections included in the refinement: 1.63
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No