Information card for entry 1508389

Structure parameters

• Formula: C76 H56 Co2 N20 Na O4
• Calculated formula: C76 H56 Co2 N20 Na O4
• SMILES: [Co]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)(C#N)C#N.[Co]123(n4c5=Nc6[n]3c(=Nc3n1c(N=c1[n]2c(N=c4c2c5cccc2)c2ccccc12)c1ccccc31)c1ccccc61)(C#N)C#N.[Na]([OH]CC)([OH]CC)([OH]CC)[OH]CC
• Title of publication: Metallic one-dimensional conductors composed of axially ligated (phthalocyanato)CoIII with supramolecular cations of A(EtOH)4 (A = Na and K)
• Authors of publication: Tanaka, Yasuhiro; Ishikawa, Manabu; Watanabe, Naoko; Takahashi, Yukihiro; Naito, Toshio; Inabe, Tamotsu
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 946 - 957
• a: 21.163 ± 0.004 Å
• b: 21.163 ± 0.004 Å
• c: 7.414 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3320.5 ± 1.1 ų
• Cell temperature: 273.1 K
• Ambient diffraction temperature: 273.1 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No