Information card for entry 7014857

Structure parameters

• Formula: C34 H54 Mn N5 O8
• Calculated formula: C34 H54 Mn N5 O8
• SMILES: [Mn]12345Oc6c(C=[N]2CCC[NH]5CC[NH]4CCC[N]3=Cc2c(O1)cccc2OCCCCCC)c(OCCCCCC)ccc6.O=N(=O)[O-].O
• Title of publication: Synthesis and self-assembly of spin-labile and redox-active manganese(iii) complexes.
• Authors of publication: Gandolfi, Claudio; Cotting, Tatiana; Martinho, Paulo N.; Sereda, Olha; Neels, Antonia; Morgan, Grace G.; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 1855 - 1865
• a: 13.9091 ± 0.0007 Å
• b: 10.9326 ± 0.0007 Å
• c: 24.285 ± 0.0014 Å
• α: 90°
• β: 90.88 ± 0.004°
• γ: 90°
• Cell volume: 3692.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No