Information card for entry 1519610

Structure parameters

• Formula: C49 H52 Cl2 Mn N24 O11
• Calculated formula: C49 H52 Cl2 Mn N24 O11
• SMILES: [Mn]1234([N](=C(c5cccc(c6cccc(C(N)=NN=C(N)c7ccccn7)[n]26)[n]15)N)N=C(N)c1ccccn1)[N](=C(c1cccc(c2cccc(C(N)=NN=C(N)c5ccccn5)[n]42)[n]31)N)N=C(N)c1ccccn1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.CO
• Title of publication: C49H52Cl2MnN24O11
• 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: 994
• a: 11.9934 ± 0.0019 Å
• b: 13.9655 ± 0.0013 Å
• c: 17.1114 ± 0.0008 Å
• α: 93.943 ± 0.007°
• β: 105.572 ± 0.009°
• γ: 90.99 ± 0.012°
• Cell volume: 2752.4 ± 0.5 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: 0.0515
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No