Information card for entry 7032873

Structure parameters

• Common name: 3 [Fe(k3-P,N,P-PNPMe-Ph)(k2-P,N-PNNHMe-Ph)Cl]BF4
• Chemical name: 3 – [Fe(k^3^-P,N,P-PNPMe-Ph)(k^2^-P,N-PN^NHMe^-Ph)Cl]BF~4~
• Formula: C50 H49 B Cl F4 Fe N6 P3
• Calculated formula: C50 H49 B Cl F4 Fe N6 P3
• SMILES: Cl[Fe]123([n]4c(N([P]2(c2ccccc2)c2ccccc2)C)cccc4N([P]1(c1ccccc1)c1ccccc1)C)[P](N(c1[n]3c(NC)ccc1)C)(c1ccccc1)c1ccccc1.[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: 14.5198 ± 0.0017 Å
• b: 21.308 ± 0.003 Å
• c: 15.1462 ± 0.0018 Å
• α: 90°
• β: 99.71 ± 0.004°
• γ: 90°
• Cell volume: 4618.9 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for significantly intense reflections: 1.63
• 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