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Information card for entry 1570490
Preview
Coordinates | 1570490.cif |
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Original paper (by DOI) | HTML |
Formula | C304 H216 Fe24 In28 N8 O116 |
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Calculated formula | C304 H224 Fe24 In28 N8 O116 |
SMILES | [In]12345[O]67[In]89%10%11[O]=C%12O[In]%13%14%156[O]62[In]2%16([O]=C(O4)[c]4%17[Fe]%18%19%20%21%22%23%24([c]%25(C%26=[O][In]%27%286([O]61[In]17([O]%13%27C)([O]=C(O%10)[c]7%10[Fe]%13%27%29%30%31%32%33([c]%34%12[cH]%13[cH]%33[cH]%31[cH]%27%34)[cH]7[cH]%30[cH]%32[cH]%10%29)[O]=C(O9)[c]79[Fe]%10%12%13%27%29%30%31([c]%32(C(O5)=[O][In]56(O%26)([O]=C(O%28)[c]6%26[Fe]%28%33%34%35%36%37%38([c]%39(C(=[O]1)O5)[cH]%28[cH]%34[cH]%33[cH]%36%39)[cH]([cH]6%35)[cH]%37[cH]%26%38)[OH2])[cH]%13[cH]%30[cH]%31[cH]%27%32)[cH]7[cH]%12[cH]%29[cH]9%10)[O]=C(O2)[c]12[Fe]5679%10%12%13([cH]%26[c]5(C(=[O]%15)O%16)[cH]7[cH]9[cH]6%26)[cH]1[cH]%10[cH]%13[cH]2%12)[cH]%18[cH]%20[cH]%24[cH]%21%25)[cH]4[cH]%23[cH]%22[cH]%17%19)([O]=C(O%14)[c]12[Fe]45679%10%12([c]%13(C(=[O]3)O8)[cH]4[cH]%12[cH]7[cH]5%13)[cH]1[cH]6[cH]%10[cH]29)[n]1cn([In]2345[O]67[In]89%10%12[O]%13%14[In]%15%16%177[O]7([In]%18%196([O]68[In]8%20([O]=C(O%10)[c]%10%21[Fe]%22%23%24%25%26%27%28([c]%29(C%30=[O][In]%1376(OC(=[O]8)[c]67[Fe]8%13%31%32%33%34%35([cH]%36[c]8(C(=[O]%19)O%20)[cH]%31[cH]%32[cH]%13%36)[cH]6[cH]%33[cH]%35[cH]7%34)[O]=C6O[In]%14(O%30)([OH2])([O]=C(O%17)[c]78[Fe]%13%14%17%19%20%30%31([cH]7[cH]%14[cH]%13[cH]8%20)[cH]7[cH]%19[c]6%17[cH]%31[cH]%307)OC(=[O]%12)[c]67[Fe]8%12%13%14%17%19%20([c]%30(C(=[O]4)O%16)[cH]8[cH]%13[cH]%17[cH]%12%30)[cH]6[cH]%19[cH]%20[cH]7%14)[cH]%22[cH]%24[cH]%28[cH]%25%29)[cH]%10[cH]%27[cH]%26[cH]%21%23)(OC(=[O]%18)[c]46[Fe]78%10%12%13%14%16([c]%17(C(=[O]9)O3)[cH]7[cH]%16[cH]%12[cH]8%17)[cH]4[cH]%10[cH]%14[cH]6%13)[n]3cn([In]4678[O]9%10[In]%12%13%14%16[O]%17%18[In]%19%20%21%10[O]%10([In]%22%239([O]9%12[In]%12%24([n]%25cn([In]%26%27%28%29[O]%30%31[In]%32%33%34%35[O]%36%37[In]%38%39%40%31[O]%31([In]%41%42%30([O]%30%32[In]%32%43([n]%44cn%11cc%44)([O]=C(O%34)[c]%11%34[Fe]%44%45%46%47%48%49%50([c]%51(C%52=[O][In]%36%31%30(OC(=[O]%32)[c]%30%31[Fe]%32%36%53%54%55%56%57([cH]%58[c]%32(C(=[O]%42)O%43)[cH]%53[cH]%54[cH]%36%58)[cH]%30[cH]%55[cH]%57[cH]%31%56)[O]=C%30O[In]%37(O%52)([OH2])([O]=C(O%40)[c]%31%32[Fe]%36%37%40%42%43%52%53([cH]%31[cH]%37[cH]%36[cH]%32%43)[cH]%31[cH]%42[c]%30%40[cH]%53[cH]%52%31)OC(=[O]%35)[c]%30%31[Fe]%32%35%36%37%40%42%43([c]%52(C(=[O]%28)O%39)[cH]%32[cH]%36[cH]%40[cH]%35%52)[cH]%30[cH]%42[cH]%43[cH]%31%37)[cH]%44[cH]%46[cH]%50[cH]%47%51)[cH]%11[cH]%49[cH]%48[cH]%34%45)OC(=[O]%41)[c]%11%28[Fe]%30%31%32%34%35%36%37([c]%39(C(=[O]%33)O%27)[cH]%30[cH]%37[cH]%34[cH]%31%39)[cH]%11[cH]%32[cH]%36[cH]%28%35)[O]=C(O%26)[c]%11%26[Fe]%27%28%30%31%32%33%34([c]%35(C(=[O]%29)O%38)[cH]%27[cH]%31[cH]%33[cH]%30%35)[cH]%11[cH]%34[cH]%32[cH]%26%28)C)cc%25)([O]=C(O%14)[c]%11%14[Fe]%25%26%27%28%29%30%31([c]%32(C%33=[O][In]%17%109(OC(=[O]%12)[c]9%10[Fe]%12%17%34%35%36%37%38([cH]%39[c]%12(C(=[O]%23)O%24)[cH]%34[cH]%35[cH]%17%39)[cH]9[cH]%36[cH]%38[cH]%10%37)[O]=C9O[In]%18(O%33)([OH2])([O]=C(O%21)[c]%10%12[Fe]%17%18%21%23%24%33%34([cH]%10[cH]%18[cH]%17[cH]%12%24)[cH]%10[cH]%23[c]9%21[cH]%34[cH]%33%10)[O]=C(O%16)[c]9%10[Fe]%12%16%17%18%21%23%24([c]%33(C(=[O]7)O%20)[cH]%12[cH]%17[cH]%21[cH]%16%33)[cH]9[cH]%23[cH]%24[cH]%10%18)[cH]%25[cH]%27[cH]%31[CH]%28%32)[cH]%11[cH]%30[cH]%29[cH]%14%26)OC(=[O]%22)[c]79[Fe]%10%11%12%14%16%17%18([c]%20(C(=[O]%13)O6)[cH]%10[cH]%18[cH]%14[cH]%11%20)[cH]7[cH]%12[cH]%17[cH]9%16)[O]=C(O4)[c]46[Fe]79%10%11%12%13%14([c]%16(C(=[O]8)O%19)[cH]7[cH]%11[cH]%13[cH]%10%16)[cH]4[cH]%14[cH]%12[cH]69)C)cc3)[O]=C(O2)[c]23[Fe]46789%10%11([c]%12(C(=[O]5)O%15)[cH]4[cH]8[cH]%10[cH]7%12)[cH]2[cH]%11[cH]9[c]36)C)cc1 |
Title of publication | Aggregate assembly of ferrocene functionalized indium-oxo clusters. |
Authors of publication | Zhang, Rong; Lan, Jiajing; Wang, Fei; Chen, Shumei; Zhang, Jian |
Journal of publication | Chemical science |
Year of publication | 2024 |
Journal volume | 15 |
Journal issue | 2 |
Pages of publication | 726 - 735 |
a | 35.1846 ± 0.0004 Å |
b | 35.1846 ± 0.0004 Å |
c | 15.853 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 19625.3 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 86 |
Hermann-Mauguin space group symbol | P 42/n :2 |
Hall space group symbol | -P 4bc |
Residual factor for all reflections | 0.1105 |
Residual factor for significantly intense reflections | 0.0644 |
Weighted residual factors for significantly intense reflections | 0.1758 |
Weighted residual factors for all reflections included in the refinement | 0.2001 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.3405 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
289423 (current) | 2024-02-04 | cif/ Updating files of 1570485, 1570486, 1570487, 1570488, 1570489, 1570490, 1570491, 1570492, 1570493 Original log message: Adding full bibliography for 1570485--1570493.cif. |
1570490.cif |
288021 | 2023-12-05 | cif/ Adding structures of 1570485, 1570486, 1570487, 1570488, 1570489, 1570490, 1570491, 1570492, 1570493 via cif-deposit CGI script. |
1570490.cif |
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Users of the data should acknowledge the original authors of the
structural data.