Information card for entry 1546182

Structure parameters

• Common name: TP-DCM
• Formula: C65 H74 B N9 O4 S Zn
• Calculated formula: C65 H74 B N9 O4 S Zn
• SMILES: [Zn]123(Oc4c(O1)c(cc(c4)c1sc(cc1)c1ccc(nc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)C(C)(C)C)[n]1n(c(cc1c1ccc(cc1)C(C)C)C)[BH](n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C
• 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: 22.0024 ± 0.0013 Å
• b: 16.5492 ± 0.0012 Å
• c: 21.1852 ± 0.0008 Å
• α: 90°
• β: 112.792 ± 0.002°
• γ: 90°
• Cell volume: 7111.7 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No