Information card for entry 2019831

Structure parameters

• Chemical name: Bis(tetraphenylphosphonium) bis(cyanido-κ<i>C</i>)(29<i>H</i>,31<i>H</i>-tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphinato-κ^4^<i>N</i>^29^,<i>N</i>^30^,<i>N</i>^31^,<i>N</i>^32^)ferrate(II) acetone disolvate
• Formula: C92 H72 Fe N6 O2 P2
• Calculated formula: C92 H72 Fe N6 O2 P2
• SMILES: [n]12c3C=c4c5c(c6=Cc7[n]8[Fe]1(n46)(n1c(C=c2c2c3cccc2)c2ccccc2c1C=c8c1ccccc71)(C#N)C#N)cccc5.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)C.O=C(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of bis(tetraphenylphosphonium) bis(cyanido-κC)(29H,31H-tetrabenzo[b,g,l,q]porphinato-κ4N29,N30,N31,N32)ferrate(II) acetone disolvate
• Authors of publication: Nishi, Miki; Matsuda, Masaki; Hoshino, Norihisa; Akutagawa, Tomoyuki
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: m48
• a: 11.8412 ± 0.0003 Å
• b: 12.7764 ± 0.0003 Å
• c: 13.8298 ± 0.0003 Å
• α: 67.217 ± 0.001°
• β: 66.915 ± 0.001°
• γ: 85.51 ± 0.001°
• Cell volume: 1767.88 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes