Information card for entry 7021328

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: 10.5414 ± 0.0003 Å
• b: 13.0245 ± 0.0004 Å
• c: 23.229 ± 0.0007 Å
• α: 90°
• β: 101.677 ± 0.003°
• γ: 90°
• Cell volume: 3123.26 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No