Information card for entry 1519072

Structure parameters

• Formula: C36 H18 N6
• Calculated formula: C36 N6
• SMILES: N#CC(=Cc1cc(cc(c1)C=C(C#N)C#N)C=C(C#N)C#N)C#N.c12ccccc1c1ccccc1c1ccccc21
• Title of publication: Crystal Structure of Three Compounds Related to Triphenylene and Tetracyanoquinodimethane
• Authors of publication: Andresen, Thomas L.; Krebs, Frederik C.; Larsen, Mogens; Thorup, Niels
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1999
• Journal volume: 53
• Pages of publication: 410 - 416
• a: 7.0549 ± 0.0014 Å
• b: 11.026 ± 0.002 Å
• c: 17.214 ± 0.003 Å
• α: 96.59 ± 0.03°
• β: 90.34 ± 0.03°
• γ: 91.61 ± 0.03°
• Cell volume: 1329.6 ± 0.4 ų
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1262
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No