Information card for entry 1519074

Structure parameters

• Formula: C18 H6 Cl4 N4
• Calculated formula: C18 Cl4 N4
• SMILES: ClC1C(C=C(Cl)C(C=1)=C(C#N)C#N)=C(C#N)C#N.Clc1ccccc1Cl
• 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: 13.692 ± 0.003 Å
• b: 7.7183 ± 0.0015 Å
• c: 16.391 ± 0.003 Å
• α: 90°
• β: 99.47 ± 0.03°
• γ: 90°
• Cell volume: 1708.6 ± 0.6 ų
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2285
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No