Information card for entry 1519584

Structure parameters

• Formula: C26 H35 Cl3 Mn2 N13 O21.5
• Calculated formula: C26 H35 Cl3 Mn2 N13 O21.5
• SMILES: [Mn]1234([O]5[Mn]67([OH2])([OH2])[n]8ccccc8C(N)=[N]6[N]1=C(N)c1[n]2c(ccc1)c1[n]3c(ccc1)C(N)=[N]4N=C5c1[n]7cccc1)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=N(=O)C.O.CN(=O)=O
• Title of publication: C26H35Cl3Mn2N13O21.50
• 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: 1067
• a: 9.1978 ± 0.0008 Å
• b: 12.711 ± 0.004 Å
• c: 18.081 ± 0.005 Å
• α: 88.34 ± 0.02°
• β: 80.737 ± 0.012°
• γ: 86.262 ± 0.014°
• Cell volume: 2081.5 ± 0.9 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: 0.1575
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No