Information card for entry 1558952

Structure parameters

• Formula: C56 H58 Co N4 O27 S20
• Calculated formula: C56 H58 Co N4 O27 S20
• SMILES: [Co]12(N(S(=O)(=O)C)c3c(N1S(=O)(=O)C)cccc3)N(S(=O)(=O)C)c1c(N2S(=O)(=O)C)cccc1.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.S1C2=C(SC1=C1SC3=C(S1)OCCO3)OCCO2.O.O.O
• Title of publication: Simultaneous Manifestations of Metallic Conductivity and Single-Molecule Magnetism in a Layered Molecule-based Compound
• Authors of publication: Shen, Yongbing; Yamashita, Masahiro; Breedlove, Brian. K.; Herrmann, Carmen; Uchida, Kaiji; Cosquer, Goulven; Ishikawa, Manabu; Otsuka, Akihiro; Yoshina, Shinji K.; Yoshida, Takefumi; Yamochi, Hideki; Katagiri, Seiu; Ito, Hiroshi; Zhang, Haitao
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.498 ± 0.012 Å
• b: 13.717 ± 0.014 Å
• c: 22.91 ± 0.02 Å
• α: 102.965 ± 0.012°
• β: 101.501 ± 0.014°
• γ: 99.116 ± 0.018°
• Cell volume: 3665 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.35 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: 0.119
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0266
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No