Information card for entry 2202972

Structure parameters

• Chemical name: 2a,8a-Dichloro-2a,8a-dihydro-1-phenyldichlorocyclobuta[b]naphthalene-3,8-dione
• Formula: C18 H10 Cl2 O2
• Calculated formula: C18 H10 Cl2 O2
• SMILES: Cl[C@@]12[C@](Cl)(C(=O)c3c(cccc3)C2=O)C(=C1)c1ccccc1.Cl[C@]12[C@@](Cl)(C(=O)c3c(cccc3)C2=O)C(=C1)c1ccccc1
• Title of publication: 2a,8a-Dichloro-2a,8a-dihydro-1-phenyldichlorocyclobuta[<i>b</i>]naphthalene-3,8-dione
• Authors of publication: Hou-Guang Shi; Xue-Mei Li; Jian-Hua Xu; Shu-Sheng Zhang; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1824 - o1826
• a: 7.1114 ± 0.0007 Å
• b: 8.3052 ± 0.0008 Å
• c: 13.825 ± 0.0013 Å
• α: 77.338 ± 0.002°
• β: 81.395 ± 0.002°
• γ: 65.793 ± 0.002°
• Cell volume: 724.98 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes