Information card for entry 7031993

Structure parameters

• Common name: 2b.2THF.EtOEt, [FeCl(k3,k2-(PNP-Ph)2)]BF4.2THF.EtOEt
• Chemical name: 2b.2THF.EtOEt [Fe(k^3^-P,N,P-PNP-Ph)(k^2^-P,N,P-PNP-Ph)Cl]BF~4~.2THF.EtOEt
• Formula: C70 H76 B Cl F4 Fe N6 O3 P4
• Calculated formula: C66 H66 B Cl F4 Fe N6 O2 P4
• SMILES: [Fe]123(Cl)([P](Nc4[n]2c(N[P]1(c1ccccc1)c1ccccc1)ccc4)(c1ccccc1)c1ccccc1)[P](Nc1[n]3c(NP(c2ccccc2)c2ccccc2)ccc1)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1.[B](F)(F)(F)[F-]
• Title of publication: An iron(ii) complex featuring κ(3) and labile κ(2)-bound PNP pincer ligands - striking differences between CH2 and NH spacers.
• Authors of publication: Bichler, Bernhard; Glatz, Mathias; Stöger, Berthold; Mereiter, Kurt; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14517 - 14519
• a: 14.0627 ± 0.0004 Å
• b: 15.4356 ± 0.0005 Å
• c: 15.5238 ± 0.0005 Å
• α: 77.733 ± 0.002°
• β: 81.791 ± 0.002°
• γ: 85.786 ± 0.002°
• Cell volume: 3255.77 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No