Information card for entry 2206017

Structure parameters

• Chemical name: 4',5',6',7'-Tetrachlorospiro[cyclohex-2-ene-1,2'-indan]-1',3'-dione
• Formula: C14 H8 Cl4 O2
• Calculated formula: C14 H8 Cl4 O2
• SMILES: O=C1c2c(C(=O)C31CCCC=C3)c(Cl)c(c(c2Cl)Cl)Cl
• Title of publication: 4',5',6',7'-Tetrachlorospiro[cyclohex-2-ene-1,2'-indan]-1',3'-dione
• Authors of publication: McSweeney, Nigel; Pratt, Albert C.; Long, Conor; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1904 - o1906
• a: 10.707 ± 0.006 Å
• b: 12.103 ± 0.008 Å
• c: 10.8 ± 0.006 Å
• α: 90°
• β: 91.25 ± 0.05°
• γ: 90°
• Cell volume: 1399.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.141
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes