Information card for entry 7203951

Structure parameters

• Formula: C92 H52 Fe2 N20 P
• Calculated formula: C92 H52 Fe2 N20 P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Fe]123([n]4c5=Nc6n3c(N=c3c7c(c([n]13)N=c1n2c(=Nc4c2c5cccc2)c2ccccc12)cccc7)c1ccccc61)(C#N)C#N.c12=Nc3n4c(N=c5c6c(c7[n]5[Fe]54([n]2c(c2c1cccc2)N=c1n5c(=N7)c2c1cccc2)(C#N)C#N)cccc6)c1ccccc31
• Title of publication: A one-dimensional macrocyclic π‐ligand conductor carrying a magnetic center. Structure and electrical, optical and magnetic properties of TPP[Fe(Pc)(CN)2]2 {TPP = tetraphenylphosphonium and [Fe(Pc)(CN)2] = dicyano(phthalocyaninato)iron(iii)}
• Authors of publication: Matsuda, Masaki; Naito, Toshio; Inabe, Tamotsu; Hanasaki, Noriaki; Tajima, Hiroyuki; Otsuka, Takeo; Awaga, Kunio; Narymbetov, Bakhyt; Kobayashi, Hayao
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 631
• a: 21.722 ± 0.002 Å
• b: 21.722 ± 0.002 Å
• c: 7.448 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3514.3 ± 1 ų
• Cell temperature: 291.2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 2.45
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No