Information card for entry 2020104

Structure parameters

• Common name: [K(222)][Fe(TpivPP)Cl](C6H14)
• Chemical name: (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium(I) [5,10,15,20-tetrakis(2-<i>tert</i>-butanamidophenyl)porphyrinato]iron(II) n-hexane monosolvate
• Formula: C88 H114 Cl Fe K N10 O10
• Calculated formula: C88 H114 Cl Fe K N10 O10
• Title of publication: A moderate distortion of the `picket-fence' porphyrin (cryptand-222)potassium chlorido[<i>meso</i>-α,α,α,α-tetrakis(<i>o</i>-pivalamidophenyl)porphyrinato]ferrate(II) <i>n</i>-hexane monosolvate
• Authors of publication: Yu, Qiang; Liu, Diansheng; Li, Xiangjun; Li, Jianfeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• a: 13.0174 ± 0.0004 Å
• b: 14.3273 ± 0.0008 Å
• c: 24.1557 ± 0.0013 Å
• α: 80.946 ± 0.004°
• β: 79.029 ± 0.004°
• γ: 87.039 ± 0.003°
• Cell volume: 4366.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes