Information card for entry 2001631

Structure parameters

• Formula: C39 H23 N9 S4
• Calculated formula: C39 H23 N9 S4
• SMILES: CN(Cc1ccccc1)CC1=CSC(=C2SC=CS2)S1.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N
• Title of publication: Structure of the bis(7,7,8,8-tetracyano-<i>p</i>-quinodimethane)–4-(benzylmethylaminomethyl)-2,2',5,5'-tetrathiafulvalene charge-transfer complex
• Authors of publication: Triki, S.; Ouahab, L.; Grandjean, D.; Garin, J.; Uriel, S.; Fabre, J. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1184 - 1187
• a: 7.681 ± 0.001 Å
• b: 14.758 ± 0.002 Å
• c: 16.377 ± 0.004 Å
• α: 79.46 ± 0.02°
• β: 87.6 ± 0.05°
• γ: 79.92 ± 0.04°
• Cell volume: 1796.8 ± 0.6 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No