Information card for entry 7020505

Structure parameters

• Formula: C62 H68 Cl2 Mn2 N8 O18
• Calculated formula: C62 H68 Cl2 Mn2 N8 O18
• SMILES: C1=[N]2CCc3[n](cccc3)[Mn]342([N](=Cc2c(cc(cc2)OC)O4)CCc2[n]3cccc2)Oc2cc(ccc12)OC.[O-]Cl(=O)(=O)=O.[Mn]12(Oc3cc(OC)ccc3C=[N]1CCc1ncccc1)([N](=Cc1c(O2)cc(OC)cc1)CCc1ncccc1)([OH]C)[OH]C.[O-]Cl(=O)(=O)=O
• Title of publication: Co-crystallisation of competing structural modes in geometrically constrained Jahn-Teller manganese(iii) complexes.
• Authors of publication: Murray, Caroline; Gildea, Brendan; Müller-Bunz, Helge; Harding, Charles J.; Morgan, Grace G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14487 - 14489
• a: 10.0933 ± 0.0007 Å
• b: 10.5813 ± 0.0008 Å
• c: 15.0387 ± 0.0011 Å
• α: 87.74 ± 0.001°
• β: 84.35 ± 0.001°
• γ: 84.701 ± 0.001°
• Cell volume: 1590.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No