Information card for entry 7006711

Structure parameters

• Formula: C21 H30 Cl2 Mn N10 O8
• Calculated formula: C21 H30 Cl2 Mn N10 O8
• SMILES: [Mn]12345[N](CCN(CC[N]2=Cc2[n]3c[nH]c2C)CC[N]4=Cc2[n]5c[nH]c2C)=Cc2[n]1c[nH]c2C.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: 11.3654 ± 0.0003 Å
• b: 20.6178 ± 0.0006 Å
• c: 12.9278 ± 0.0004 Å
• α: 90°
• β: 102.901 ± 0.001°
• γ: 90°
• Cell volume: 2952.9 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No