Information card for entry 2103105

Structure parameters

• Chemical name: ortho tetrachlorodicyanobenzene/hexamethyl benzene, 1/1
• Formula: C20 H18 Cl4 N2
• Calculated formula: C20 H18 Cl4 N2
• SMILES: Cc1c(C)c(C)c(c(c1C)C)C.N#Cc1c(C#N)c(Cl)c(c(c1Cl)Cl)Cl
• Title of publication: Planar packing of tetrachlorodicyanobenzene isomers
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: 553 - 563
• a: 15.824 ± 0.003 Å
• b: 9.1501 ± 0.0015 Å
• c: 13.894 ± 0.002 Å
• α: 90°
• β: 102.879 ± 0.003°
• γ: 90°
• Cell volume: 1961.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No