Information card for entry 1570110

Structure parameters

• Formula: C132 H218 Cu37 O53 P6 V12
• Calculated formula: C132 H218 Cu37 O53 P6 V12
• SMILES: [C]1234#[C]([Cu]5673[O]=[V]389%10[OH]%11[V]%12%13%14%15[O]%10[V]%10%16%17%18[O]%19[Cu]%20%21%22%23[O]%24[V]%25%26%27%28[O]%29[Cu]%30%31%32%33%34[C]%35%36#[C](C(C)(C)C)[Cu]%37%38%28%36[Cu]%28%36%39%32%35([C]%32%35#[C]%28(C(C)(C)C)[Cu]%28%40%41%42%36%32[O]%32[V]%36%43%44%45%46[O]%47[V]%48%49%50([O]%51[Cu]%52%53%54%55%56%57%43([C]%43%58%59#[C](C(C)(C)C)[Cu]%60%61%51%53%58[Cu]%51%53%31%52%43([C]%31%30#[C](C(C)(C)C)[Cu]%30%43%33%41%31[C]%31%28#[C](C(C)(C)C)[Cu]%42%45%43%31([O]%44%60%30)[O]=P(C(C)(C)C)(O%48)O%61)[C]%28%30%31#[C](C(C)(C)C)[Cu]%33%41%42%31[O]=[V]%31%11([O]3%25)([O]%12[V]3%11%12%25[O]%21[Cu]%29%34%57%53%30%41%11[Cu]%11%21%56%59%51%28%33[C]%28%29#[C]%30(C(C)(C)C)[Cu]%33%34%41%43%11%28[O]%54[V]%11%28%44%45%55[O]%50[V]%48%50%51([OH]%49[V]%49%52%47([O]%48[V]%47%48%53%54%55[O]%22[Cu]%22%56%57%58%59%32%46%48[Cu]%32%4615%39%35%40[Cu]1526%24%26%22[O]%10[Cu]26%10%225[C]5%24#[C](C(C)(C)C)[Cu]%26%18%24([Cu]%18%24%35%39%105[C]5%10#[C]%18(C(C)(C)C)[Cu]%18%40%48%245([O]%47[Cu]5%24%47%60%61%28%53([C]%28%53%62#[C](C(C)(C)C)[Cu]%63%64%60%62([Cu]%60%62%65%665%28[C]5%28%67#[C](C(C)(C)C)[Cu]%68%67([O]%13)([Cu]%35%10%18%24%53%655[Cu]5%16%19%47%66%28%68[O]3[Cu]3%10%625([C]5%13#[C](C(C)(C)C)[Cu]%16%25%13([Cu]%21%29%30%3435[O]%42%12%16)[O]=P(O%14)(C(C)(C)C)O%31)[C]3%60#[C](C(C)(C)C)[Cu]5%12%41%103[C]3%33#[C](C(C)(C)C)[Cu]%43%45%123([O]%44%635)[O]=P(C(C)(C)C)(O%51)O%64)[O]%17%26%39)[O]%50%61)[O]%23%11)[C]35#[C](C(C)(C)C)[Cu]%10%11%55%485[O]5%54[Cu]%12%13%58([C]%56%32(#[C]%12C(C)(C)C)[Cu]4%57%4616%13[C]12#[C](C(C)(C)C)[Cu]%22%403%1151)([O]%49%59)[O]=P(C(C)(C)C)(O%52)O%10)[O]=P(O8)(C(C)(C)C)O%15)=O)=O)[O]=P(C(C)(C)C)(O9)O%38)[O]%20%36)=O)[O]7%27%37)C(C)(C)C
• Title of publication: Template-assisted synthesis of isomeric copper(i) clusters with tunable structures showing photophysical and electrochemical properties.
• Authors of publication: Fang, Jun-Jie; Liu, Zheng; Shen, Yang-Lin; Xie, Yun-Peng; Lu, Xing
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 12637 - 12644
• a: 20.1642 ± 0.0004 Å
• b: 20.1642 ± 0.0004 Å
• c: 100.293 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 35315.3 ± 1.4 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No