Information card for entry 1519609

Structure parameters

• Formula: C48 H59 Cl6 Fe4 N24 O35.5
• Calculated formula: C48 H40 Cl6 Fe4 N24 O35.5
• SMILES: [Fe]1234([OH2])[OH][Fe]567([OH2])[n]8ccccc8C(N)=[N]5[N]5[Fe]89%10([OH2])(O[Fe]%11%12%13%14([OH2])[N]([N]3=C(N)c3[n]1cccc3)=C(N)c1[n]%11c(ccc1)c1[n]%12c(ccc1)C(N)=[N]%13N=C([O]4%14)c1[n]2cccc1)[n]1c(C=5N)cccc1c1[n]8c(ccc1)C(N)=[N]9N=C([O]6%10)c1[n]7cccc1.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.O.O.O.O.O
• Title of publication: C48H59Cl6Fe4N24O35.50
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.; Davis, Lisa
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 993
• a: 14.668 ± 0.005 Å
• b: 19.628 ± 0.005 Å
• c: 25.461 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.882 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7313 ± 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: 0.1105
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No