Information card for entry 1519749

Structure parameters

• Formula: C86 H78 Cl10 Mn5 N46 O40
• Calculated formula: C86 H78 Cl10 Mn5 N46 O40
• SMILES: [Mn]12345[n]6ccccc6c6[n]1c(ccc6)C(N)=[N]2[N]1[Mn]2678[N]([N]9[Mn]%10%11%12%13[n]%14c(C=9N)cccc%14C(=[N]%10[N]9[Mn]%10%14%15%16[N]([N]%12=C(N)c%12[n]%13c(C(=[N]%11[N]7=C(N)c7[n]6c(C(=[N]2[N]3=C(N)c2[n]5c(c3[n]4cccc3)ccc2)N)ccc7)N)ccc%12)=C(N)c2[n]%15c(ccc2)C(N)=[N]%16[N]2[Mn]345([N]([N]%14=C(N)c6[n]%10c(C=9N)ccc6)=C(N)c6[n]3c(ccc6)c3[n]4cccc3)[n]3c(C=2N)cccc3c2[n]5cccc2)N)=C(N)c2[n]8c(C=1N)ccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: C86H78Mn5N46, 10(ClO4)
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2005
• Pages of publication: 1069
• a: 27.706 ± 0.005 Å
• b: 12.9009 ± 0.0015 Å
• c: 41.68 ± 0.004 Å
• α: 90°
• β: 99.305 ± 0.013°
• γ: 90°
• Cell volume: 14702 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.2093
• Residual factor for significantly intense reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.3572
• Weighted residual factors for all reflections included in the refinement: 0.3912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No