Information card for entry 7015873

Structure parameters

• Chemical name: cis-1-chloro-4-(trichloromethyl)cyclooctane
• Formula: C9 H14 Cl4
• Calculated formula: C9 H14 Cl4
• SMILES: ClC(Cl)(Cl)[C@H]1CCCC[C@H](Cl)CC1.ClC(Cl)(Cl)[C@@H]1CCCC[C@@H](Cl)CC1
• Title of publication: Atom transfer radical addition (ATRA) catalyzed by copper complexes with tris[2-(dimethylamino)ethyl]amine (Me6TREN) ligand in the presence of free-radical diazo initiator AIBN.
• Authors of publication: Eckenhoff, William T.; Pintauer, Tomislav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 4909 - 4917
• a: 7.3804 ± 0.0002 Å
• b: 8.8401 ± 0.0002 Å
• c: 9.3662 ± 0.0002 Å
• α: 88.614 ± 0.001°
• β: 77.95 ± 0.001°
• γ: 71.886 ± 0.001°
• Cell volume: 567.46 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No