Information card for entry 1559309

Structure parameters

• Common name: PyN
• Formula: C73 H100 B N9 O4 Zn
• Calculated formula: C73 H100 B N9 O4 Zn
• SMILES: [Zn]123(Oc4c(O1)c(cc(c4)c1ncc(cc1)C1=N(=O)C(C)(C)C([N]1=O)(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.CCCCCC.CCCCCC
• Title of publication: Transferrable property relationships between magnetic exchange coupling and molecular conductance
• Authors of publication: Kirk, Martin L.; Dangi, Ranjana; Habel-Rodriguez, Diana; Yang, Jing; Shultz, David A.; Zhang, Jinyuan
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 17.5685 ± 0.0015 Å
• b: 17.859 ± 0.0015 Å
• c: 22.7631 ± 0.0018 Å
• α: 90°
• β: 105.077 ± 0.003°
• γ: 90°
• Cell volume: 6896.2 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1103
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No