Information card for entry 1519567

Structure parameters

• Formula: C77 H58 Cl2 Mn4 N18 O17
• Calculated formula: C77 H58 Cl2 Mn4 N18 O17
• SMILES: [Mn]12345[O]6[Mn]789([O]%10[Mn]%11%12%13([O]%14[Mn]%15%16%17(Oc%18c(C=[N]%16N=C%14c%14[n]%12c(c%12[n]%11cccc%12)ccc%14)cccc%18)[O]1C(=N[N]%17=Cc1ccccc1O%15)c1[n]3c(c3[n]2cccc3)ccc1)[n]1c(cccc1C%10=N[N]8=Cc1ccccc1O7)c1[n]%13cccc1)Oc1c(C=[N]9N=C6c2[n]5c(c3[n]4cccc3)ccc2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.N#CC.N#CC
• Title of publication: C77H58Cl2Mn4N18O17
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 975
• a: 26.5518 ± 0.0007 Å
• b: 20.3208 ± 0.0003 Å
• c: 14.0403 ± 0.0004 Å
• α: 90°
• β: 101.01 ± 0.001°
• γ: 90°
• Cell volume: 7436.1 ± 0.3 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: 0.1484
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No