Fig. 3: 50% ellipsoid drawings of 1, 12+, 2, and 22+. | Nature Communications

Fig. 3: 50% ellipsoid drawings of 1, 12+, 2, and 22+.

From: A diradical based on odd-electron σ-bonds

Fig. 3: 50% ellipsoid drawings of 1, 12+, 2, and 22+.

Yellow, carbon; red, selenium; blue, sulfur. Hydrogen atoms are not shown. Selected bond length (Å) and angle (deg): 1 S1…S2′ 2.937(2), S1–C1 1.788(3), S1–C7 1.797(2), C7–C8 1.375(3), C8–C9 1.404(3), C9–C10 1.365(4), C10–C11 1.438(3), C11–C11′ 1.473(4), S2–C10 1.787(2), S2–C12 1.787(3), C1–S1–C7 102.3(1), C1–S1–S2′ 163.3(7), C10–S2–C12 102.4(1), C12–S2–S1′ 83.2(7); 12+ S1–S2′ 2.774(2), S1–C1 1.769(4), S1–C7 1.735(4), C7–C8 1.412(6), C8–C9 1.351(6), C9–C10 1.418(6), C10–C11 1.426(6), C11–C11′ 1.467(7), S2–C10 1.720(4), S2–C12 1.763(5), C1–S1–C7 105.0(2), C1–S1–S2′ 164.5(2), C10–S2–C12 105.3(2), C12–S2–S1′ 161.8(2); 2 Se1…Se4 3.061(5), Se2…Se3 3.048(5), Se1–C1 1.917(10), Se1–C7 1.931(9), C7–C8 1.349(13), C8–C9 1.388(13), C9–C10 1.338(12), C10–C11 1.439(12), C11–C28 1.460(10), C7–C28 1.436(12), Se2–C10 1.959(8), Se2–C12 1.934(9), C1–Se1–C7 99.4(4), C1–Se1–Se4 124.4(6), C10–Se2–C12 98.2(4), C12–Se2–Se3 175.9(2); 22+ Se1–Se2′ 2.905(1), Se1–C1 1.901(5), Se1–C7 1.920(5), C7–C8 1.362(7), C8–C9 1.397(7), C9–C10 1.359(7), C10–C11 1.421(6), C11–C11′ 1.457(8), Se2–C10 1.924(5), Se2–C12 1.908(5), C1–Se1–C7 101.2(2), C1–Se1–Se2′ 102.0(1), C10–Se2–C12 99.2(2), C10–Se2–Se1′ 95.7(1).

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