Information card for entry 7051607

Structure parameters

• Formula: C36 H52 K N6 O8
• Calculated formula: C36 H52 K N6 O8
• 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: 9.743 ± 0.003 Å
• b: 10.035 ± 0.003 Å
• c: 11.123 ± 0.003 Å
• α: 81.707 ± 0.005°
• β: 69.085 ± 0.005°
• γ: 73.712 ± 0.005°
• Cell volume: 973.9 ± 0.5 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: 0.0745
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No