Information card for entry 2020656

Structure parameters

• Chemical name: 11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane
• Formula: C20 H6 I2 N4
• Calculated formula: C20 H6 I2 N4
• SMILES: Ic1ccc2C(c3cc(I)ccc3C(c2c1)=C(C#N)C#N)=C(C#N)C#N
• 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: 8.766 ± 0.0003 Å
• b: 12.2655 ± 0.0004 Å
• c: 16.4903 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1773.03 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes