Information card for entry 2242852

Structure parameters

• Chemical name: Tris{4-[1-(2-methoxyethyl)imidazol-2-yl]-3-azabut-3-enyl}amine}iron(II) bis(hexafluoridophosphate)
• Formula: C27 H41 F12 Fe N10 O3 P2
• Calculated formula: C27 H41 F12 Fe N10 O3 P2
• SMILES: [Fe]12345[n]6ccn(CCOC)c6C=[N]1CCN(CC[N]3=Cc1[n]4ccn1CCOC)CC[N]2=Cc1[n]5ccn1CCOC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal structure and magnetic properties of (tris{4-[1-(2-methoxyethyl)imidazol-2-yl]-3-azabut-3-enyl}amine)iron(II) bis(hexafluoridophosphate)
• Authors of publication: Znovjyak, Kateryna; Fritsky, Igor O.; Golenya, Iryna A.; Sliva, Tatiana Y.; Haukka, Matti
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 358 - 361
• a: 15.82801 ± 0.00019 Å
• b: 14.36708 ± 0.00015 Å
• c: 17.421 ± 0.0002 Å
• α: 90°
• β: 112.078 ± 0.0013°
• γ: 90°
• Cell volume: 3671.09 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes