Information card for entry 4070807

Structure parameters

• Formula: C99 H141 B30 Co3 N6 S9
• Calculated formula: C99 H141 B30 Co3 N6 S9
• SMILES: [Co]12345([n]6ccc(CSc7nc(nc(n7)SCc7cc[n]([Co]89%10%11%12(S[C]%13%14%15%16[BH]%17%18%19[BH]%20%21%13[BH]%13%22%14[BH]%14%23%15[BH]%15%24%25[BH]%26%17([BH]%17%18%20[BH]%18%21%13[BH]%22%14%15[BH]%24%26%17%18)[C]%16%19%23%25S8)[c]8([c]9([c]%10([c]%11([c]%128C)C)C)C)C)cc7)SCc7cc[n]([Co]89%10%11%12(S[C]%13%14%15%16[BH]%17%18%19[BH]%20%21%13[BH]%13%22%14[BH]%14%23%15[BH]%15%24%25[BH]%26%17([BH]%17%18%20[BH]%18%21%13[BH]%22%14%15[BH]%24%26%17%18)[C]%16%19%23%25S8)[c]8([c]%12([c]%11([c]%10([c]98C)C)C)C)C)cc7)cc6)(S[C]6789[BH]%10%11%12[BH]%13%146[BH]6%157[BH]7%168[BH]8%17%18[BH]%19%10([BH]%10%11%13[BH]%11%146[BH]%1578[BH]%17%19%10%11)[C]9%12%16%18S1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Self-Assembly of Trinuclear Half-Sandwich Metal (Co and Ru) Complexes Containing Ancillaryortho-Carborane-1,2-dithiolato Ligands
• Authors of publication: Zhang, Jia-Sheng; Liu, Shuang; Wang, Guo-Liang; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1112
• a: 26.785 ± 0.013 Å
• b: 11.49 ± 0.006 Å
• c: 37.643 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11585 ± 10 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No