Information card for entry 1519585

Structure parameters

• Formula: C81 H97 Cl8 Mn4 N45 O53
• Calculated formula: C81 H95 Cl8 Mn4 N45 O53
• SMILES: [Mn]12345[n]6ccccc6c6[n]1c(ccc6)C(N)=[N]2[N]1[Mn]2678[n]9c(C=1N)cccc9C(N)=[N]2[N]1[Mn]29%10%11[n]%12c(C=1N)cccc%12C(N)=[N]2[N]1[Mn]2%12%13([n]%14c(C=1N)cccc%14c1[n]2cccc1)[N]([N]%11=C(N)c1[n]%10c(C(=[N]9[N]8=C(N)c2[n]7c(C(=[N]6[N]5=C(N)c5[n]4c(c4[n]3cccc4)ccc5)N)ccc2)N)ccc1)=C(N)c1[n]%12c(ccc1)c1[n]%13cccc1.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-].O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O.O.O
• Title of publication: C81H97Cl8Mn4N45O53
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 1068
• a: 25.134 ± 0.006 Å
• b: 25.332 ± 0.009 Å
• c: 20.455 ± 0.009 Å
• α: 90°
• β: 111.54 ± 0.014°
• γ: 90°
• Cell volume: 12114 ± 8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No