Information card for entry 4304976

Structure parameters

• Formula: C99 H141 B30 N6 Rh3 S3 Se6
• Calculated formula: C99 H141 B30 N6 Rh3 S3 Se6
• SMILES: [Rh]12345([Se][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%18[Se]1)([n]1ccc(CSc6nc(nc(n6)SCc6cc[n]([Rh]789%10%11([Se][C]%12%13%14%15[BH]%16%17%18[BH]%19%20%12[BH]%12%21%13[BH]%13%22%14[BH]%14%23%24[BH]%25%16([BH]%16%17%19[BH]%17%20%12[BH]%21%13%14[BH]%23%25%16%17)[C]%15%18%22%24[Se]7)[c]7([c]8([c]9([c]%10([c]%117C)C)C)C)C)cc6)SCc6cc[n]([Rh]789%10%11([Se][C]%12%13%14%15[BH]%16%17%18[BH]%19%20%12[BH]%12%21%13[BH]%13%22%14[BH]%14%23%24[BH]%25%16([BH]%16%17%19[BH]%17%20%12[BH]%21%13%14[BH]%23%25%16%17)[C]%15%18%22%24[Se]7)[c]7([c]8([c]9([c]%10([c]%117C)C)C)C)C)cc6)cc1)[c]1([c]2([c]3([c]4([c]51C)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: Helical Supramolecular Assemblies of {2,4,6-[Cp*Rh(E2-1,2-C2B10H10)(NC5H4CH2S)]3(triazine)} (E = S, Se) Shaped by Cp*-Toluene-Cp* π-Stacking Forces and BH-Pyridine Hydrogen Bonding
• Authors of publication: Guo-Liang Wang; Yue-Jian Lin; Olivier Blacque; Heinz Berke; Guo-Xin Jin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2940 - 2942
• a: 27.236 ± 0.012 Å
• b: 11.679 ± 0.005 Å
• c: 37.537 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11940 ± 9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1175
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No