Information card for entry 2207420

Structure parameters

• Chemical name: 2,4,5,6-tetrachloro-1,3-dicyanobenzene-pyrene (1/1)
• Formula: C24 H10 Cl4 N2
• Calculated formula: C24 H10 Cl4 N2
• SMILES: c1cc2ccc3c4c2c(c1)ccc4ccc3.N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl
• Title of publication: A 1:1 complex of 2,4,5,6-tetrachloro-1,3-dicyanobenzene with pyrene
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4188 - o4189
• a: 12.032 ± 0.003 Å
• b: 15.808 ± 0.004 Å
• c: 10.673 ± 0.003 Å
• α: 90°
• β: 103.66 ± 0.03°
• γ: 90°
• Cell volume: 1972.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes