Information card for entry 7021327

Structure parameters

• Formula: C60 H52 B4 F16 Fe2 N16
• Calculated formula: C60 H52 B4 F16 Fe2 N16
• Title of publication: Biphenyl bridged hexadentate N6-ligands - a rigid ligand backbone for Fe(ii) spin crossover complexes.
• Authors of publication: Heider, Silvio; Petzold, Holm; Chastanet, Guillaume; Schlamp, Stephan; Rüffer, Tobias; Weber, Birgit; Létard, Jean-François
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8575 - 8584
• a: 20.421 ± 0.0009 Å
• b: 13.0531 ± 0.0004 Å
• c: 23.2971 ± 0.0009 Å
• α: 90°
• β: 105.612 ± 0.004°
• γ: 90°
• Cell volume: 5980.9 ± 0.4 ų
• Cell temperature: 91.2 ± 0.3 K
• Ambient diffraction temperature: 91.2 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No