Information card for entry 4505005

Structure parameters

• Formula: C36 H30 Cl18 Fe4 N12
• Calculated formula: C36 H30 Cl18 Fe4 N12
• SMILES: [Fe](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].[nH+]1ccc(cc1)c1nc(nc(n1)c1cc[nH+]cc1)c1cc[nH+]cc1.[Fe](Cl)(Cl)(Cl)[Cl-].[Fe](Cl)(Cl)(Cl)[Cl-].[Fe](Cl)(Cl)(Cl)[Cl-].[nH+]1ccc(cc1)c1nc(nc(n1)c1cc[nH+]cc1)c1cc[nH+]cc1
• 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: 13.8577 ± 0.0019 Å
• b: 15.899 ± 0.002 Å
• c: 25.332 ± 0.003 Å
• α: 90°
• β: 95.302 ± 0.002°
• γ: 90°
• Cell volume: 5557.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No