Information card for entry 2239962

Structure parameters

• Common name: Tetralon-thiosemicarbazon/0.5 Tetracyanopyrazin
• Chemical name: 2-(1,2,3,4-Tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide‒\ pyrazine-2,3,5,6-tetracarbonitrile (2/1)
• Formula: C30 H26 N12 S2
• Calculated formula: C30 H26 N12 S2
• SMILES: N(C(=S)N)/N=C1\CCCc2ccccc12.n1c(C#N)c(nc(c1C#N)C#N)C#N.C\1(=N/NC(=S)N)CCCc2ccccc12
• Title of publication: Crystal structure of the charge-transfer complex 2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide‒pyrazine-2,3,5,6-tetracarbonitrile (2/1)
• Authors of publication: Beck, Johannes; Daniels, Jörg; Krieger-Beck, Petra; Dittmann, Gertrud; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1090 - o1091
• a: 6.1363 ± 0.0004 Å
• b: 8.2574 ± 0.0003 Å
• c: 15.3303 ± 0.0009 Å
• α: 86.659 ± 0.003°
• β: 78.751 ± 0.002°
• γ: 73.893 ± 0.003°
• Cell volume: 731.95 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes