Information card for entry 4505012

Structure parameters

• Formula: C18 H15 Cl6 Fe N6
• Calculated formula: C18 H15 Cl6 Fe N6
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].[Cl-].[Cl-].[nH+]1c(c2nc(c3[nH+]cccc3)nc(n2)c2[nH+]cccc2)cccc1
• 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: 6.6316 ± 0.0013 Å
• b: 28.981 ± 0.006 Å
• c: 12.145 ± 0.002 Å
• α: 90°
• β: 98.24 ± 0.03°
• γ: 90°
• Cell volume: 2310.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No