Information card for entry 2212108

Structure parameters

• Chemical name: 2a,8a-Dichloro-1-(2-ethynylphenyl)-2a,8a-dihydrocyclobuta[b]naphthalene- 3,8-dione
• Formula: C20 H10 Cl2 O2
• Calculated formula: C20 H10 Cl2 O2
• SMILES: Cl[C@@]12C(=O)c3ccccc3C(=O)[C@]1(Cl)C=C2c1c(cccc1)C#C.Cl[C@]12C(=O)c3ccccc3C(=O)[C@@]1(Cl)C=C2c1c(cccc1)C#C
• Title of publication: 2a,8a-Dichloro-1-(2-ethynylphenyl)-2a,8a-dihydrocyclobuta[<i>b</i>]naphthalene-3,8-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: o948 - o950
• a: 16.0627 ± 0.0002 Å
• b: 8.0482 ± 0.0001 Å
• c: 24.0821 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3113.23 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes