Information card for entry 1508388

Structure parameters

• Formula: C76 H56 Co2 K N20 O4
• Calculated formula: C76 H56 Co2 K N20 O4
• SMILES: [Co]123([n]4c5N=c6n2c(=Nc2[n]1c(=Nc1n3c(N=c4c3ccccc53)c3c1cccc3)c1c2cccc1)c1c6cccc1)(C#N)C#N.[Co]123([n]4c5N=c6n2c(=Nc2[n]1c(=Nc1n3c(N=c4c3ccccc53)c3c1cccc3)c1c2cccc1)c1c6cccc1)(C#N)C#N.[K]([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: 21.37 ± 0.002 Å
• b: 21.37 ± 0.002 Å
• c: 7.4607 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3407.1 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No