Information card for entry 4505006

Structure parameters

• Formula: C18 H27 Cl6 Fe N6 O6
• Calculated formula: C18 H27 Cl6 Fe N6 O6
• SMILES: [Fe](Cl)(Cl)([OH2])([OH2])([OH2])Cl.n1c(nc(c2cc[nH+]cc2)nc1c1cc[nH+]cc1)c1cc[nH+]cc1.O.O.O.[Cl-].[Cl-].[Cl-]
• Title of publication: Tris(Pyridinium)Triazine in Crystal Synthesis of 3-Fold Symmetric Structures
• Authors of publication: Podesta, Thomas J.; Orpen, A. Guy
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 681
• a: 7.5722 ± 0.001 Å
• b: 14.332 ± 0.0019 Å
• c: 14.787 ± 0.0019 Å
• α: 63.068 ± 0.002°
• β: 86.965 ± 0.002°
• γ: 87.724 ± 0.002°
• Cell volume: 1428.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No