Information card for entry 7006713

Structure parameters

• Formula: C24 H39 Cl3 Fe N10 O13.5
• Calculated formula: C24 H39 Cl3 Fe N10 O13.5
• SMILES: C1C[N]2=Cc3c([nH]c[n]3[Fe]3452[N](CCN1CC[N]3=Cc1c(C)[nH]c[n]51)=Cc1c(C)[nH]c[n]41)C.[O-]Cl(=O)(=O)=O.C(C)O.C(C)O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and characterization of manganese(II) and iron(III) d5 tripodal imidazole complexes. Effect of oxidation state, protonation state and ligand conformation on coordination number and spin state.
• Authors of publication: Brewer, Cynthia; Brewer, Greg; Butcher, Ray J.; Carpenter, Everett E.; Cuenca, Luciann; Noll, Bruce C.; Scheidt, W. Robert; Viragh, Carol; Zavalij, Peter Y.; Zielaski, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 8
• Pages of publication: 1009 - 1019
• a: 16.5805 ± 0.0008 Å
• b: 16.5805 ± 0.0008 Å
• c: 22.0774 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5256.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No