Information card for entry 7032872

Structure parameters

• Common name: [Fe(k3-P,N,P-PNP-Et)(k2-P,N-PNP-Et)Br]BPhMe4.3THF
• Chemical name: 2d.3THF ‒ [Fe(k^3^-P,N,P-PNP-Et)(k^2^-P,N-PNP-Et)Br]BPh^Me^~4~.3THF
• Formula: C66 H102 B Br Fe N6 O3 P4
• Calculated formula: C66 H102 B Br Fe N6 O3 P4
• SMILES: Br[Fe]123([P](Nc4[n]1c(ccc4)N[P]2(CC)CC)(CC)CC)[P](Nc1[n]3c(NP(CC)CC)ccc1)(CC)CC.c1(ccc(cc1)C)[B-](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 12.778 ± 0.005 Å
• b: 15.546 ± 0.006 Å
• c: 18.79 ± 0.007 Å
• α: 75.954 ± 0.007°
• β: 70.741 ± 0.007°
• γ: 86.697 ± 0.008°
• Cell volume: 3417 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for significantly intense reflections: 1.53
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No