Information card for entry 7210208

Structure parameters

• Formula: C67 H86 Au6 Cl2 O12 P6 S12
• Calculated formula: C67 H86 Au6 Cl2 O12 P6 S12
• SMILES: C(Cl)Cl.c1(ccc(cc1)OCC)P12O[C@H]3[C@@H](CCCC3)OP3(c4ccc(cc4)OCC)=[S][Au]SP(=[S][Au]S3)(c3ccc(cc3)OCC)O[C@H]3[C@@H](CCCC3)OP3(c4ccc(cc4)OCC)=[S][Au]SP(=[S][Au]S3)(c3ccc(cc3)OCC)O[C@H]3[C@@H](CCCC3)OP(S[Au][S]=1)(c1ccc(cc1)OCC)=[S][Au]S2.C(Cl)Cl.c1(ccc(cc1)OCC)P12O[C@@H]3[C@H](CCCC3)OP3(c4ccc(cc4)OCC)=[S][Au]SP(=[S][Au]S3)(c3ccc(cc3)OCC)O[C@@H]3[C@H](CCCC3)OP3(c4ccc(cc4)OCC)=[S][Au]SP(=[S][Au]S3)(c3ccc(cc3)OCC)O[C@@H]3[C@H](CCCC3)OP(S[Au][S]=1)(c1ccc(cc1)OCC)=[S][Au]S2
• Title of publication: A hexanuclear gold(i) metallatriangle derived from a chiral dithiophosphate: synthesis, structure, luminescence and oxidative bromination reactivity
• Authors of publication: Pillay, Michael N.; Omondi, Bernard; Staples, Richard J.; van Zyl, Werner E.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 4417
• a: 26.7928 ± 0.0018 Å
• b: 26.7928 ± 0.0018 Å
• c: 54.09 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 38829 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1045
• 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