Information card for entry 2201062

Structure parameters

• Common name: none
• Chemical name: cis,syn,cis-2,3,4,8,9-Pentachloro-1,5,7,7-tetramethoxy- tricyclo[4.3.0.0^2,5^]nona-3,8-diene
• Formula: C13 H13 Cl5 O4
• Calculated formula: C13 H13 Cl5 O4
• SMILES: ClC1=C(Cl)[C@@]2(OC)[C@@H](C1(OC)OC)[C@@]1(OC)C(=C(Cl)[C@@]21Cl)Cl.ClC1=C(Cl)[C@]2(OC)[C@H](C1(OC)OC)[C@]1(OC)C(=C(Cl)[C@]21Cl)Cl
• Title of publication: <i>cis,syn,cis</i>-2,3,4,8,9-Pentachloro-1,5,7,7-tetramethoxytricyclo[4.3.0.0^2,5^]nona-3,8-diene
• Authors of publication: Gilardi, Richard; Tang, Datong; Eaton, Philip E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o615 - o617
• a: 7.39 ± 0.002 Å
• b: 14.878 ± 0.004 Å
• c: 15.635 ± 0.005 Å
• α: 90°
• β: 91.91 ± 0.02°
• γ: 90°
• Cell volume: 1718.1 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes