Information card for entry 7156527

Structure parameters

• Common name: KH-114
• 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: 16.0174 ± 0.0011 Å
• b: 15.9817 ± 0.001 Å
• c: 7.3482 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1881 ± 0.2 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No