Information card for entry 7021325

Structure parameters

• Formula: C30 H26 Cl2 Fe N8 O8
• Calculated formula: C30 H26 Cl2 Fe N8 O8
• SMILES: c12ccccc1[NH]1Cc3cccc4[n]3[Fe]351([n]1cccn41)[NH](c1c2cccc1)Cc1cccc([n]31)n1ccc[n]51.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 20.6794 ± 0.0005 Å
• b: 13.0498 ± 0.0002 Å
• c: 23.5787 ± 0.0005 Å
• α: 90°
• β: 105.98 ± 0.002°
• γ: 90°
• Cell volume: 6117.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.066
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No