Information card for entry 7042334

Structure parameters

• Formula: C26 H20 Co N6
• Calculated formula: C26 H20 Co N6
• SMILES: [Co]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)C)cc2)C)cc3)C)cc6)C)(C#N)C#N
• Title of publication: Structural and transport properties of neutral radical crystals of Co(III)(tmp)(CN)2 (tmp = 5,10,15,20-tetramethylporphyrinato) and the CN-bridged polymer [Co(III)(tmp)(CN)]n.
• Authors of publication: Kurokawa, Masashi; Jose-Larong, Judy Fe F; Hasegawa, Hiroyuki; Takahashi, Yukihiro; Harada, Jun; Inabe, Tamotsu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4422 - 4429
• a: 8.6078 ± 0.0017 Å
• b: 9.3943 ± 0.0018 Å
• c: 13.337 ± 0.003 Å
• α: 89.409 ± 0.004°
• β: 81.068 ± 0.004°
• γ: 76.91 ± 0.003°
• Cell volume: 1037.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No