Information card for entry 7156526

Structure parameters

• Common name: KH-85-Ic
• Formula: C21 H18 Cl2 O3 S
• Calculated formula: C21 H18 Cl2 O3 S
• Title of publication: A hemithioindigo molecular motor for metal surface attachment.
• Authors of publication: Hoffmann, Kerstin; Mayer, Peter; Dube, Henry
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1979 - 1983
• a: 12.7042 ± 0.0013 Å
• b: 7.6415 ± 0.0007 Å
• c: 19.807 ± 0.002 Å
• α: 90°
• β: 102.369 ± 0.004°
• γ: 90°
• Cell volume: 1878.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No