Information card for entry 2020659

Structure parameters

• Chemical name: 11,11,12,12-Tetracyano-2,6-diiodo-9,10-anthraquinodimethane‒tetrathiafulvalene (2/1)
• Formula: C46 H16 I4 N8 S4
• Calculated formula: C46 H16 I4 N8 S4
• SMILES: c1(I)ccc2C(c3cc(ccc3C(c2c1)=C(C#N)C#N)I)=C(C#N)C#N.S1C(SC=C1)=C1SC=CS1.c1(ccc2C(c3cc(ccc3C(c2c1)=C(C#N)C#N)I)=C(C#N)C#N)I
• 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: 8.615 ± 0.002 Å
• b: 11.631 ± 0.003 Å
• c: 12.45 ± 0.003 Å
• α: 80.247 ± 0.009°
• β: 74.695 ± 0.009°
• γ: 70.392 ± 0.008°
• Cell volume: 1129 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes