Information card for entry 2015176

Structure parameters

• Chemical name: 2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile–pyrene (1/1)
• Formula: C24 H10 Cl4 N2
• Calculated formula: C24 H10 Cl4 N2
• SMILES: c1cc2ccc3c4c2c(c1)ccc4ccc3.N#Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C#N
• Title of publication: 1:1 Complexes of 2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile with pyrene and phenanthrene: pseudo-isomorphs
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o662 - o664
• a: 7.0679 ± 0.0018 Å
• b: 15.983 ± 0.004 Å
• c: 8.907 ± 0.002 Å
• α: 90°
• β: 104.78 ± 0.01°
• γ: 90°
• Cell volume: 972.9 ± 0.4 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes