Information card for entry 7153653

Structure parameters

• Formula: C14 H14 Cl4 O
• Calculated formula: C14 H14 Cl4 O
• SMILES: Cl[C@]12[C@H](Cl)[C@]3(Cl)[C@](Cl)(CC1)[C@@H]1[C@H]2[C@@H]2C(=O)[C@H]3[C@H]1CC2.Cl[C@@]12[C@@H](Cl)[C@@]3(Cl)[C@@](Cl)(CC1)[C@H]1[C@@H]2[C@H]2C(=O)[C@@H]3[C@@H]1CC2
• 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: 6.5349 ± 0.0002 Å
• b: 8.802 ± 0.0004 Å
• c: 11.7531 ± 0.0005 Å
• α: 89.29 ± 0.002°
• β: 85.351 ± 0.003°
• γ: 89.283 ± 0.003°
• Cell volume: 673.72 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No