Information card for entry 7004954

Structure parameters

• Formula: C40 H30 F12 Fe N10 P2
• Calculated formula: C40 H30 F12 Fe N10 P2
• SMILES: [Fe]1234([n]5ccccc5c5[n]1c(nc(n5)c1ccc(cc1)C)c1[n]2cccc1)[n]1ccccc1c1[n]3c(nc(n1)c1ccc(cc1)C)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Non-covalent polymerisation in the solid state: halogen-halogen vs. methyl-methyl interactions in the complexes of 2,4-di(2-pyridyl)-1,3,5-triazine ligands.
• Authors of publication: Medlycott, Elaine A.; Udachin, Konstantin A.; Hanan, Garry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 4
• Pages of publication: 430 - 438
• a: 8.9622 ± 0.0003 Å
• b: 33.0144 ± 0.0008 Å
• c: 13.3712 ± 0.0004 Å
• α: 90°
• β: 92.053 ± 0.002°
• γ: 90°
• Cell volume: 3953.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No