Information card for entry 7200769

Structure parameters

• Common name: [Fe(terpyPh)2](PF6)2.MeCN.H2O
• Formula: C44 H35 F12 Fe N7 O P2
• Calculated formula: C44 H33 F12 Fe N7 O P2
• SMILES: [Fe]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccccc1)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccccc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.N#CC
• Title of publication: Crystal packing in metal complexes of 4′-phenylterpyridine and related ligands: occurrence of the 2D and 1D terpy embrace arrays
• Authors of publication: McMurtrie, John; Dance, Ian
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1141
• a: 9.3232 ± 0.0009 Å
• b: 35.457 ± 0.003 Å
• c: 12.6761 ± 0.0012 Å
• α: 90°
• β: 91.987 ± 0.002°
• γ: 90°
• Cell volume: 4187.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No