Information card for entry 2004500

Structure parameters

• Formula: C10 H4 N2 S6
• Calculated formula: C10 H4 N2 S6
• SMILES: N#CC1=C(C#N)SC(=C2SC3=C(S2)SCCS3)S1
• Title of publication: 4,5-Dicyano-4',5'-ethylenedithiotetrathiafulvalene (CNET): a New Unsymmetrical TTF Derivative
• Authors of publication: Zhong, Z. J.; You, X.-Z.; Yu, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 449 - 451
• a: 6.855 ± 0.002 Å
• b: 7.606 ± 0.002 Å
• c: 13.587 ± 0.003 Å
• α: 75.01 ± 0.02°
• β: 87.88 ± 0.02°
• γ: 70.56 ± 0.02°
• Cell volume: 644.4 ± 0.3 ų
• Cell temperature: 295 ± 1.5 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: 0.0367
• Weighted residual factors for significantly intense reflections: 0.035
• Goodness-of-fit parameter for significantly intense reflections: 1.433
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No