Information card for entry 7114047

Structure parameters

• Formula: C67 H64 F12 Fe N8 O9 P2
• Calculated formula: C67 H64 F12 Fe N8 O9 P2
• SMILES: [Fe]12345[n]6ccccc6c6cc(cc([n]16)c1cccc[n]21)OCCOCCOCCOc1cccc(c1)c1ccc(nc1)c1ccc(cn1)c1cccc(c1)OCCOCCOCCOc1cc(c2cccc[n]32)[n]4c(c1)c1cccc[n]51.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC(=O)C
• Title of publication: Formation of a [1???+???1] metallomacrocycle from a heterotritopic ligand containing two terpy and one bipy metal-binding domains
• Authors of publication: Smith, Christopher B.; Constable, Edwin C.; Housecroft, Catherine E.; Kariuki, Benson M.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 2068
• a: 9.4845 ± 0.0005 Å
• b: 20.2873 ± 0.0012 Å
• c: 33.9574 ± 0.0018 Å
• α: 90°
• β: 93.44 ± 0.003°
• γ: 90°
• Cell volume: 6522.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.2825
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.233
• Weighted residual factors for all reflections included in the refinement: 0.3428
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No