Information card for entry 7009289

Structure parameters

• Formula: C43 H48 F18 Fe N11 P3
• Calculated formula: C43 H49 F18 Fe N12 P3
• SMILES: [Fe]12345[n]6ccccc6c6[n]1cc(cc6)CNCCN(CC[NH2+]Cc1c[n]2c(cc1)c1[n]3cccc1)CCNCc1ccc([n]5c1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C
• Title of publication: A monometallic and kinetically inert complex of a ditopic open ligand as a tight polyaza cage
• Authors of publication: Amendola, Valeria; Fabbrizzi, Luigi; Mangano, Carlo; Lanfredi, Anna Manotti; Pallavicini, Piersandro; Perotti, Angelo; Ugozzoli, Franco
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1155
• a: 15.005 ± 0.005 Å
• b: 12.6 ± 0.005 Å
• c: 27.92 ± 0.005 Å
• α: 90 ± 0.005°
• β: 98.3 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5223 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2266
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.1588
• Weighted residual factors for significantly intense reflections: 0.132
• Goodness-of-fit parameter for all reflections: 0.632
• Goodness-of-fit parameter for significantly intense reflections: 1.273
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No