Information card for entry 2019979

Structure parameters

• Common name: (Cryptand-222)potassium chlorido[<i>meso</i>-tetra(α,α,α,α-<i>o</i>-\ pivalamidophenyl)porphyrinato]manganese tetrahydrofuran monosolvate
• Chemical name: (4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium chlorido[<i>meso</i>-5,10,15,20-tetrakis(2-<i>tert</i>-butanamidophenyl)porphyrinato(2-)]manganese(II) tetrahydrofuran monosolvate
• Formula: C86 H108 Cl K Mn N10 O11
• Calculated formula: C86 H108 Cl K Mn N10 O11
• SMILES: Cl[Mn]123n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccccc4NC(=O)C(C)(C)C)[n]18)c1ccccc1NC(=O)C(C)(C)C)n27)c1ccccc1NC(=O)C(C)(C)C)[n]36)c1ccccc1NC(=O)C(C)(C)C.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.C1CCCO1
• Title of publication: Structural study of a manganese(II) `picket-fence' porphyrin complex
• Authors of publication: Yu, Qiang; Li, Xiangjun; Liu, Diansheng; Li, Jianfeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• a: 17.2598 ± 0.0003 Å
• b: 21.299 ± 0.0003 Å
• c: 22.7585 ± 0.0003 Å
• α: 90°
• β: 96.378 ± 0.002°
• γ: 90°
• Cell volume: 8314.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes