Information card for entry 2212100

Structure parameters

• Chemical name: 2-Chloro-3-[1-chloro-2-(2-ethynylphenyl)ethenyl]naphthalene-1,4-dione
• Formula: C20 H10 Cl2 O2
• Calculated formula: C20 H10 Cl2 O2
• SMILES: C#Cc1ccccc1/C(=C/C1=C(Cl)C(=O)c2c(C1=O)cccc2)Cl
• Title of publication: 2-Chloro-3-[1-chloro-2-(2-ethynylphenyl)ethenyl]naphthalene-1,4-dione
• Authors of publication: Hui-Ying An; Jian-Hua Xu; Shea-Lin Ng; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o697 - o698
• a: 13.248 ± 0.0003 Å
• b: 8.1877 ± 0.0002 Å
• c: 15.1674 ± 0.0004 Å
• α: 90°
• β: 103.965 ± 0.001°
• γ: 90°
• Cell volume: 1596.59 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes