Information card for entry 7031545

Structure parameters

• Chemical name: cis-P,N-[Fe(PN^H^-Ph)~3~]Br~2~ (5b)
• Formula: C51 H45 Br2 Fe N6 P3
• Calculated formula: C51 H45 Br2 Fe N6 P3
• SMILES: [Br-].[Br-].[Fe]123([P](Nc4[n]1cccc4)(c1ccccc1)c1ccccc1)([P](Nc1[n]2cccc1)(c1ccccc1)c1ccccc1)[P](Nc1[n]3cccc1)(c1ccccc1)c1ccccc1
• Title of publication: Six-coordinate high-spin iron(ii) complexes with bidentate PN ligands based on 2-aminopyridine - new Fe(ii) spin crossover systems.
• Authors of publication: Holzhacker, Christian; Calhorda, Maria José; Gil, Adrià; Carvalho, Maria Deus; Ferreira, Liliana P.; Stöger, Berthold; Mereiter, Kurt; Weil, Matthias; Müller, Danny; Weinberger, Peter; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 29
• Pages of publication: 11152 - 11164
• a: 32.0762 ± 0.0014 Å
• b: 35.738 ± 0.002 Å
• c: 19.252 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22069 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No