Information card for entry 7012754

Structure parameters

• Formula: C34 H46 Cl2 Mn2 N8 O14
• Calculated formula: C34 H46 Cl2 Mn2 N8 O14
• SMILES: C1C[N]23CC(=O)O[Mn]456([N](CC[N]4(CC(=O)O[Mn]43([N]1(Cc1[n]4cccc1)C)([n]1c(C2)cccc1)[OH2])Cc1cccc[n]51)(Cc1[n]6cccc1)C)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Biologically relevant mono- and di-nuclear manganese ii/iii/iv complexes of mononegative pentadentate ligandsElectronic supplementary information (ESI) available: The ESI mass spectra of 1 at various tube-lens potentials. See http://www.rsc.org/suppdata/dt/b3/b300823a/
• Authors of publication: Baffert, Carole; Collomb, Marie-Nöelle; Deronzier, Alain; Kjærgaard-Knudsen, Sanne; Latour, Jean-Marc; Lund, Kirsten H.; McKenzie, Christine J.; Mortensen, Martin; Nielsen, Lars Preuss; Thorup, Niels
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1765
• a: 8.3686 ± 0.0009 Å
• b: 9.8838 ± 0.0011 Å
• c: 13.1867 ± 0.0014 Å
• α: 69.825 ± 0.01°
• β: 85.749 ± 0.01°
• γ: 78.412 ± 0.01°
• Cell volume: 1002.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No