Information card for entry 7045580

Structure parameters

• Formula: C96 H60 Br4 Fe2 N8 P
• Calculated formula: C96 H60 Br4 Fe2 N8 P
• SMILES: c12=Cc3[n]4[Fe]56(n2c(=Cc2[n]5c(=Cc5c7ccccc7c(n65)C=c4c4ccccc34)c3c2cccc3)c2c1cccc2)(Br)Br.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1=c2n3c(=Cc4c5c(c6=Cc7n8c(C=c9c%10c(c1[n]9[Fe]38([n]46)(Br)Br)cccc%10)c1ccccc71)cccc5)c1ccccc21
• Title of publication: An electrically conducting crystal composed of an octahedrally ligated porphyrin complex with high-spin iron(iii)
• Authors of publication: Nishi, Miki; Ishii, Ryuta; Ikeda, Mitsuo; Hanasaki, Noriaki; Hoshino, Norihisa; Akutagawa, Tomoyuki; Sumimoto, Michinori; Matsuda, Masaki
• Journal of publication: Dalton Transactions
• Year of publication: 2018
• a: 21.528 ± 0.0007 Å
• b: 21.528 ± 0.0007 Å
• c: 7.5898 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3517.53 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No