Information card for entry 4125548

Structure parameters

• Formula: C106 H96 Co3 N14 O12
• Calculated formula: C106 H96 Co3 N14 O12
• SMILES: O=C1N2C(=O)c3ccc4C(=O)N(C(=O)c5ccc1c3c45)[C@H]1CCCC[C@@H]1N1C(=O)c3ccc4C(=O)N(C(=O)c5ccc(C1=O)c3c45)[C@H]1CCCC[C@@H]1N1C(=O)c3ccc4C(=O)N(C(=O)c5ccc(C1=O)c3c45)[C@H]1CCCC[C@H]21.[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Spin Frustration in the Triradical Trianion of a Naphthalenediimide Molecular Triangle.
• Authors of publication: Wu, Yilei; Krzyaniak, Matthew D.; Stoddart, J. Fraser; Wasielewski, Michael R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2948 - 2951
• a: 12.489 ± 0.003 Å
• b: 27.457 ± 0.005 Å
• c: 14.1 ± 0.002 Å
• α: 90°
• β: 104.753 ± 0.006°
• γ: 90°
• Cell volume: 4675.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No