Information card for entry 1546181

Structure parameters

• Formula: C65 H74 B N9 O4.28 S Zn
• Calculated formula: C65 H74 B N9 O4.2765 S Zn
• Title of publication: Heterospin biradicals provide insight into molecular conductance and rectification
• Authors of publication: Kirk, Martin L.; Shultz, David A.; Zhang, Jinyuan; Dangi, Ranjana; Ingersol, Laura; Yang, Jing; Finney, Nathaniel S.; Sommer, Roger D.; Wojtas, Lukasz
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.6329 ± 0.0004 Å
• b: 14.5215 ± 0.0004 Å
• c: 63.8849 ± 0.0018 Å
• α: 90°
• β: 91.6616 ± 0.0012°
• γ: 90°
• Cell volume: 12642 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No