Information card for entry 7036856

Structure parameters

• Chemical name: chlorido[N^1^,N^3^,2-trimethyl-2-(pyridin-2-yl)-N^1^,N^3^-bis(pyridin- 2-ylmethyl)propane-1,3-diamine]iron(II) hexafluorophosphate‒diethyl ether(4/1)
• Formula: C24 H31.5 Cl F6 Fe N5 O0.25 P
• Calculated formula: C23 H29 Cl F6 Fe N5 P
• SMILES: c1cccc2C3(C)C[N]4(Cc5cccc[n]5[Fe]54([n]12)([n]1ccccc1C[N]5(C)C3)Cl)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes.
• Authors of publication: Kroll, Nicole; Theilacker, Kolja; Schoknecht, Marc; Baabe, Dirk; Wiedemann, Dennis; Kaupp, Martin; Grohmann, Andreas; Hörner, Gerald
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19232 - 19247
• a: 8.2754 ± 0.0004 Å
• b: 12.0926 ± 0.0005 Å
• c: 13.8127 ± 0.0006 Å
• α: 99.414 ± 0.003°
• β: 90.005 ± 0.004°
• γ: 90.983 ± 0.003°
• Cell volume: 1363.43 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0352
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No