Information card for entry 7109213

Structure parameters

• Formula: C72 H66 Cu6 N12 S6
• Calculated formula: C72 H66 Cu6 N12 S6
• SMILES: c12[n](cc(c(c3ccc(cc3)C)n1)C)[Cu]134[S]5c6[n](c(c(cn6)C)c6ccc(cc6)C)[Cu]61[S]2[Cu]14[n]4c(ncc(c4c4ccc(cc4)C)C)[S]3[Cu]23[n]4c(ncc(c4c4ccc(cc4)C)C)[S]1[Cu]124[Cu]5([n]2c(ncc(c2c2ccc(cc2)C)C)[S]64)[S]3c2[n]1cc(c(c1ccc(cc1)C)n2)C
• Title of publication: Cu30I16(mtpmt)12(mu10‒S4)]: an unusual 30‒membered copper(I) cluster derived from the C-S bond cleavage and its use in heterogeneous catalysis
• Authors of publication: Hong-Xi Li; Wei Zhao; Hai-Yan Li; Zhong-Lin Xu; Wen-Xia Wang; Jian-Ping Lang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4259
• a: 27.694 ± 0.004 Å
• b: 13.392 ± 0.0018 Å
• c: 18.751 ± 0.003 Å
• α: 90°
• β: 90.182 ± 0.002°
• γ: 90°
• Cell volume: 6954.3 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No