Information card for entry 7020533

Structure parameters

• Formula: C33 H33 Cl2 Fe N9 O11
• Calculated formula: C33 H33 Cl2 Fe N9 O11
• SMILES: [Fe]123([n]4c([nH]cc4)C=[N]2c2ccc(OC)cc2)([N](c2ccc(OC)cc2)=Cc2[n]1cc[nH]2)[N](c1ccc(OC)cc1)=Cc1[n]3cc[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Thermally and photo-induced spin crossover behaviour in an Fe(ii) imidazolylimine complex: [FeL(3)](ClO(4))(2).
• Authors of publication: Thompson, John R.; Archer, Rosanna J.; Hawes, Chris S.; Ferguson, Alan; Wattiaux, Alain; Mathonière, Corine; Clérac, Rodolphe; Kruger, Paul E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12720 - 12725
• a: 10.7803 ± 0.0012 Å
• b: 12.1101 ± 0.0014 Å
• c: 15.1949 ± 0.0016 Å
• α: 83.369 ± 0.007°
• β: 85.334 ± 0.007°
• γ: 69.33 ± 0.007°
• Cell volume: 1841.8 ± 0.4 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No