Information card for entry 7153659

Structure parameters

• Formula: C14 H14 Cl4
• Calculated formula: C14 H14 Cl4
• SMILES: [C@]12(C(=C([C@@](CC1)([C@H]1[C@@H]2[C@@H]2CC[C@H]1C=C2)Cl)Cl)Cl)Cl
• Title of publication: A step toward polytwistane: synthesis and characterization of C2-symmetric tritwistane.
• Authors of publication: Olbrich, Martin; Mayer, Peter; Trauner, Dirk
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 108 - 112
• a: 7.0652 ± 0.0008 Å
• b: 8.2217 ± 0.0009 Å
• c: 13.0265 ± 0.0014 Å
• α: 92.9 ± 0.003°
• β: 90.127 ± 0.003°
• γ: 114.75 ± 0.003°
• Cell volume: 686.07 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No