Information card for entry 2239413

Structure parameters

• Chemical name: <i>catena</i>-poly[[dicyanido-2κ^2^<i>C</i>-(1,4,7,10,13,16-\ hexaoxacyclooctadecane-1κ^6^<i>O</i>){μ~3~-\ (2α,2β)-5,10,15,20-tetrakis[2-(2,2-\ dimethylpropanamido)phenyl]porphyrinato-\ 1κ<i>O</i>^5^:2κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''':\ 1'κ<i>O</i>^15^}cobalt(III)potassium] dihydrate]
• Formula: C78 H92 Co K N10 O12
• Calculated formula: C78 H92 Co K N10 O12
• SMILES: [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Co]123(n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)c4ccccc4NC(=O)C(C)(C)C)[n]28)c2ccccc2NC(=O)C(C)(C)C)n17)c1ccccc1NC(=O)C(C)(C)C)[n]36)c1ccccc1NC(=O)C(C)(C)C)(C#N)C#N.O.O
• Title of publication: A one-dimensional polymeric cobalt(III)‒potassium complex with 18-crown-6, cyanide and porphyrinate ligands
• Authors of publication: Belghith, Yassine; Toumi, Hamza; Daran, Jean-Claude; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: m104 - m105
• a: 9.1885 ± 0.0003 Å
• b: 14.4631 ± 0.0004 Å
• c: 14.6845 ± 0.0004 Å
• α: 98.342 ± 0.002°
• β: 102.17 ± 0.002°
• γ: 93.101 ± 0.002°
• Cell volume: 1880.2 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.048
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes