Information card for entry 1517223

Structure parameters

• Formula: C360 H426 Br24 Cd24 N24 Nd8 O144
• Calculated formula: C360 H426 Br24 Cd24 N24 Nd8 O144
• SMILES: [Nd]1234567[N]8=Cc9cc(Br)cc%10[O]([Cd]%11%12%13%14([N]%15=Cc%16cc(Br)cc%17[O]([Cd]%18%19([O]%11c%16%17)([O]=C(O%18)C)([O]=C([O]%19[Cd]%11%16%17([N]%18=Cc%19cc(Br)cc%20[O]([Nd]%21%22%23([N]%24=Cc%25cc(Br)cc%26[O]([Cd]%27%28%29%30([N]%31=Cc%32cc(Br)cc%33[O]([Cd]%34%35([O]%27c%32%33)([O]%28C(=[O]%22)C)([O]=C(O%34)C)[O]([Cd]%22%27%28([N]%32=Cc%33cc(Br)cc%34[O]([Nd]%36%37%38([N]%39=Cc%40cc(Br)cc%41[O]([Cd]%42%43%44([N]%45=Cc%46cc(Br)cc%47[O]([Cd]%48%49([O]%42c%46%47)([O]%43C(=[O]%37)C)(OC(=[O]%48)C)[O]=C([O]%49[Cd]%37%42%43([N]%46=Cc%47cc(Br)cc%48[O]([Nd]%49%50%51([N]%52=Cc%53cc(Br)cc%54[O]([Cd]%55%56%57%58([N]%59=Cc%60cc(Br)cc%61[O]([Cd]%62([O]%55c%60%61)([O]%58C(=[O]%51)C)(OC(=O)C)[O]([Cd]%51([N](=Cc%55cc(Br)cc([O]2C)c%55[O]3%51)CCCCCC[N]2=Cc3cc(Br)cc%51[O]([Cd]%55%58%60%61%63[N](CCCCCC%59)=Cc%59cc(Br)cc%64[O]([Cd]%65%66%67([O]%55c%59%64)([O]([Cd]%55%59%64%68[N](CCCCCC%52)=Cc%52cc(Br)cc%69[O]([Nd]%70%71%72([N](=Cc%73cc(Br)cc%74[O]([Cd]%75%76%77([O]%78[Cd]%79%80([O](c%81cc(Br)cc(C=[N]%77CCCCCC%45)c%78%81)C)([O]=C([O]%79[Cd]%45%77%78([N](CCCCCC%39)=Cc%39cc(Br)cc%79[O]([Nd]%80%81%82([N](=Cc%83cc(Br)cc%84[O]([Cd]%85%86%87([N](CCCCCC%31)=Cc%31cc(Br)cc%88[O]([Cd]%89%90([O]%85c%31%88)([O]([Cd]%31%85%88([N](CCCCCC%24)=Cc%24cc(Br)cc%91[O]([Nd]%92%93%94([N](=Cc%95c%96[O]%92[Cd]%92%97%98([N](CCCCCC%15)=Cc%15cc(Br)cc%99[O]([Cd]%100%101([O]%92c%15%99)([O]([Cd]%15%92%99([N](CCCCCC8)=Cc8cc(Br)cc%102[O]([Nd]2([O]%15c8%102)([O]%58c3%51)([O]=C(O%92)C)(OC(=[O]%99)C)([O]%61C(=[O]%60%68)C)[O]=C([O]%63%67)C)C)[O]=C([O]%93%97)C)C(=[O]%100)C)([O]%98C(=[O]%94)C)[O]=C(O%101)C)C)[O](c%95cc(Br)c%96)C)CCCCCC%18)([O]%31c%24%91)([O]=C(O%85)C)OC(=[O]%88)C)C)[O]=C([O]%82%86)C)C(=[O]%89)C)([O]=C(O%90)C)[O]%87C(=[O]%80)C)C)[O]%81c%83%84)C)CCCCCC%32)([O]%45c%39%79)([O]=C(O%77)C)[O]=C(O%78)C)C)[O]=C([O]%71%75)C)C)([O]%76C(=[O]%72)C)[O]=C(O%80)C)[O]%70c%73%74)C)CCCCCC%46)([O]%55c%52%69)([O]=C(O%59)C)[O]=C(O%64)C)C)C(=[O]%66)C)[O]=C(O%65)C)C)C)([O]%56C(=[O]%50%57)C)([O]=C(O5)C)[O]=C(O6)C)C(=[O]%62)C)C)[O]%49c%53%54)C)([O]%37c%47%48)([O]=C(O%42)C)OC(=[O]%43)C)C)[O]=C([O]%38%44)C)C)C)[O]%36c%40%41)C)([O]%22c%33%34)([O]=C(O%27)C)OC(=[O]%28)C)C)[O]%30C(=[O]%23%29)C)C(=[O]%35)C)C)[O]%21c%25%26)C)([O]%11c%19%20)([O]=C(O%16)C)[O]=C(O%17)C)C)[O]%13=C([O]4%12)C)C)[O]%14C(=[O]7)C)C)[O]1c9%10)C
• Title of publication: Anion dependent self-assembly of 56-metal Cd-Ln nanoclusters with enhanced near-infrared luminescence properties.
• Authors of publication: Yang, Xiaoping; Schipper, Desmond; Zhang, Lijie; Yang, Keqin; Huang, Shaoming; Jiang, Jijun; Su, Chengyong; Jones, Richard A.
• Journal of publication: Nanoscale
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 18
• Pages of publication: 10569 - 10573
• a: 31.07 ± 0.006 Å
• b: 41.338 ± 0.008 Å
• c: 48.828 ± 0.01 Å
• α: 90°
• β: 97.22 ± 0.03°
• γ: 90°
• Cell volume: 62216 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.211
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No