Information card for entry 2236244

Structure parameters

• Chemical name: (Cryptand-222)potassium bis(cyanato-κ<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>) cobaltate(III) chlorobenzene hemisolvate
• Formula: C67 H66.5 Cl0.5 Co K N8 O8
• Calculated formula: C64 H64 Co K N8 O8
• SMILES: [Co]123([n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccccc4)n38)c3ccccc3)[n]27)c2ccccc2)n16)c1ccccc1)(N=C=O)N=C=O.[K]1234567[N]89CC[O]7CC[O]6CC[N]1(CC[O]2CC[O]3CC8)CC[O]4CC[O]5CC9
• Title of publication: (2.2.2-Cryptand)potassium bis(cyanato-κ<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cobaltate(III) chlorobenzene hemisolvate
• Authors of publication: Belhaj Ali, Bader; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m1262 - m1263
• a: 14.7716 ± 0.0005 Å
• b: 23.7255 ± 0.0009 Å
• c: 18.0458 ± 0.0007 Å
• α: 90°
• β: 90.325 ± 0.003°
• γ: 90°
• Cell volume: 6324.3 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes