Information card for entry 1519582

Structure parameters

• Formula: C38 H38 Cl2 Mn N16 O10
• Calculated formula: C38 H38 Cl2 Mn N16 O10
• SMILES: [Mn]1234([OH2])([OH2])N=C(N[N]1=C(N)c1[n]2c(ccc1)c1[n]3c(ccc1)C(N)=[N]4NC(=[NH2+])c1nc(ccc1)c1ncccc1)c1nc(c2ncccc2)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: C38H38Cl2MnN16O10
• 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: 1065
• a: 11.0194 ± 0.0006 Å
• b: 13.23 ± 0.002 Å
• c: 16.983 ± 0.004 Å
• α: 110.038 ± 0.011°
• β: 93.94 ± 0.01°
• γ: 109.791 ± 0.012°
• Cell volume: 2140.3 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0906
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No