Information card for entry 7051612

Structure parameters

• Common name: [Crypt K+] TCP- * THF
• Chemical name: 2,2,2-Cryptand potassium tetracyanopirazinide, tetrahydrofuran solvate
• Formula: C60 H88 K2 N16 O14
• Calculated formula: C60 H88 K2 N16 O14
• SMILES: [K]1234567[N]89CC[O]1CC[O]6CC[N]7(CC[O]3CC[O]2CC8)CC[O]4CC[O]5CC9.[K]1234567[N]89CC[O]1CC[O]6CC[N]7(CC[O]3CC[O]2CC8)CC[O]4CC[O]5CC9.N1=C(C#N)[C@@]([N-]C(C#N)=C1C#N)(C#N)[C@]1(C#N)([N-]C(C#N)=C(C#N)N=C1C#N).O1CCCC1
• Title of publication: Unusual structural effects of intermolecular π-bonding in the tetracyanopyrazine (ion-radical) dimer
• Authors of publication: Rosokha, Sergiy V.; Lu, Jianjiang; Han, Bing; Kochi, Jay K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 545
• a: 12.106 ± 0.003 Å
• b: 12.153 ± 0.003 Å
• c: 12.839 ± 0.003 Å
• α: 97.619 ± 0.005°
• β: 99.31 ± 0.005°
• γ: 108.192 ± 0.005°
• Cell volume: 1736.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1512
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No