Information card for entry 2003942

Structure parameters

• Formula: C26 H13 N7 S
• Calculated formula: C26 H13 N7 S
• SMILES: N=c1c2ccccc2sc2n1c1ccccc1n2.N#CC(=c1ccc(=C(C#N)C#N)cc1)C#N
• Title of publication: 12-Imino-12<i>H</i>-benzimidazo[2,1-<i>b</i>][1,3]benzothiazine‒7,7,8,8-Tétracyano-<i>p</i>-quinodiméthane, IBB‒TCNQ
• Authors of publication: Viossat, B.; Tomas, A.; Nguyen-Huy Dung; Mettey, Y.; Vierfond, J.-M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1896 - 1898
• a: 19.95 ± 0.009 Å
• b: 7.048 ± 0.003 Å
• c: 7.65 Å
• α: 81.26 ± 0.03°
• β: 86.34 ± 0.03°
• γ: 88.78 ± 0.04°
• Cell volume: 1060.9 ± 0.7 ų
• Cell temperature: 300 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: 0.042
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 0.82
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No