Information card for entry 2020657

Structure parameters

• Chemical name: 11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒anthracene (2/1)
• Formula: C27 H11 I2 N4
• Calculated formula: C27 H11 I2 N4
• Title of publication: Synthesis and structures of 11,11,12,12-tetracyano-2,6-diiodo-9,10-anthraquinodimethane and its 2:1 cocrystals with anthracene, pyrene and tetrathiafulvalene
• Authors of publication: Ren, Yi; Lee, Semin; Bertke, Jeffery; Gray, Danielle L.; Moore, Jeffrey S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 923 - 931
• a: 13.7727 ± 0.0009 Å
• b: 8.5843 ± 0.0005 Å
• c: 20.5752 ± 0.0013 Å
• α: 90°
• β: 105.115 ± 0.003°
• γ: 90°
• Cell volume: 2348.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes