Information card for entry 4123543

Structure parameters

• Formula: C520 H672 Au133 S52
• Calculated formula: C400 Au133 S52
• SMILES: c1(ccc(cc1)CC)[S]1[Au]234[Au]5[Au]6789[Au]%10%11%12%13%14%15%16%17%18%19[Au]%20%21%22[Au]%2328[Au]28[S]([Au]%24[S](c%25ccc(cc%25)C(C)C)[Au]%25%26%27[Au]%28%29%20%24[Au]%20%242[Au]2%30[Au]%31%32%33%34[Au]%35%36%37%38%12[Au]%12%39%28[Au]%29%242[S]([Au][S](c2ccc(cc2)C(C)(C)C)[Au]2%39[Au]%22[Au]%22%24%28%29[S]([Au][S](c%39ccc(cc%39)CC)[Au]%39%40%41[Au]%42%43%44%45[Au]%46%47%48%15[Au]%15%49%50[Au]%51%52%53%17[Au]%17%54%55%11[Au]%11%56%57%58[Au]%59%60%61%10[Au]%10%62%636[Au]6%64[S]([Au][S]([Au]%65%20[Au]%20%667[Au]7%67[S]([Au][S]([Au]%33[Au]%33%68%65%67[Au]%65%67%607[Au]7%59[Au]%59%62%64[S](c%60ccc(cc%60)CC)[Au][S]([Au]%60%62%647[Au]7%69%61[Au]%61%11[S](c%11ccc(cc%11)C)[Au]%64[S](c%11ccc(cc%11)C(C)(C)C)[Au]%11%64%62[Au]%62%70%71%72[Au]%73%74%14[Au]%60[Au]%14%67[S](c%60ccc(cc%60)C(C)(C)C)[Au][S]([Au]%60%67%75[Au]%32([S]([Au][S]%30c%30ccc(cc%30)C(C)C)c%30ccc(cc%30)C(C)C)[Au]%30%32%60[Au]%60%76[S]([Au][S]([Au]%40%43[Au]%40%43%44[S]([Au][S](c%44ccc(cc%44)CC)[Au]%44%77([Au]%78[Au]%79%187%62[Au]7%18%62%80[Au]%81%82[Au]%83%84%15%52[Au]%15[Au]%52%85%51%17[Au]%17%51[S]([Au][S]([Au]%86%85[Au]%85%797([Au]%80%81%86[S]([Au][S]([Au]%50%78%82)c7ccc(cc7)C)c7ccc(cc7)C)[Au]7%58[S]([Au][S]([Au]%56%63%59([Au]5%106[S]([Au]1)C)[Au]15%57[S](c6ccc(cc6)C(C)(C)C)[Au][S](c6ccccc6)[Au]%52[Au]6%5575[Au]57[Au]%10%50%52%55[Au]%56%57%58%19[Au]4[Au]7([S]([Au][S]([Au]%515%55[Au]4%17%10%56[Au]5%84[S]([Au][S]([Au]7%41%45%43[Au]%10%535([Au]5%16%42([Au]%16%22%57[Au]%17%10[S]([Au]%29[S](c%10ccc(cc%10)C(C)(C)C)[Au]%10%27%28[Au]%19%21%26%58[Au]3%25([S](c3ccc(cc3)C(C)C)[Au][S](c3ccc(cc3)C)[Au]%238%20)[Au]%50%10%19[S](c3ccc(cc3)CC)[Au]%52[S]([Au]4%16%17)c3ccc(cc3)C(C)C)c3ccc(cc3)C)[Au]%24%39[Au]3%3625[Au]2%38%12%76[Au]%34[S]([Au][S]([Au]32[Au]%37%46%60[Au]23[S](c4ccc(cc4)C)[Au][S](c4ccc(cc4)C(C)C)[Au]%72%77([Au]4%11%70[S](c5ccc(cc5)C(C)C)[Au]([S]([Au]%302[Au]%48%73%443)c2ccc(cc2)C)[Au]%74%75%324[Au]%68%14%67[Au]%13%31%35%66%33%65)[Au]%64%71%18[S](c2ccc(cc2)CC)[Au]%62[S]([Au]%69%61%85)c2ccc(cc2)C(C)C)c2ccc(cc2)C(C)C)c2ccccc2)[Au]%49%837[S](c2ccc(cc2)C(C)(C)C)[Au][S]%15c2ccccc2)c2ccccc2)c2ccc(C(C)(C)C)cc2)c2ccc(cc2)C)c2ccc(cc2)C)[Au]9%5416)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccccc1)c1ccccc1)[Au]%47%40)C)c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccc(cc1)C(C)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)C)c1ccc(cc1)CC)c1ccc(cc1)CC)c1ccccc1)c1ccc(cc1)C(C)C)c1ccc(cc1)C
• Title of publication: Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis.
• Authors of publication: Dass, Amala; Theivendran, Shevanuja; Nimmala, Praneeth Reddy; Kumara, Chanaka; Jupally, Vijay Reddy; Fortunelli, Alessandro; Sementa, Luca; Barcaro, Giovanni; Zuo, Xiaobing; Noll, Bruce C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 14
• Pages of publication: 4610 - 4613
• a: 48.626 ± 0.006 Å
• b: 38.971 ± 0.005 Å
• c: 40.431 ± 0.005 Å
• α: 90°
• β: 90.252 ± 0.004°
• γ: 90°
• Cell volume: 76616 ± 17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1591
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.327
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No