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Information card for entry 1570492
Preview
Coordinates | 1570492.cif |
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Original paper (by DOI) | HTML |
Formula | C92 H96 Fe6 In13 N6 O46 |
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Calculated formula | C92 H96 Fe6 In13 N6 O46 |
SMILES | C12=[O][In]345([OH2])O[In]678([n]9c([nH]cc9)C)O[In]9%10(O4)([O]=CN(C)C)[O]=C4O[In]%11%12%13%14[O]%10%15[In]%10%16%17%18[O]%19%20[In]%21%22%23(O2)[O](C)[In]2%24%25%19[O]6%18[In]6([O]%11C)([O]2C)([O]=C(O8)[c]28[cH]%11[cH]%18[cH]%19[cH]2[Fe]2%26%27%288%11%18%19[c]8(C(=[O]7)O%25)[cH]2[cH]%26[cH]%27[cH]8%28)[O]%12%10[In]27([OH2])(OC(=[O]6)[c]68[cH]%10[cH]%11[cH]%12[cH]6[Fe]6%18%19%258%10%11%12[cH]8[c]6(C(=[O]7)O%13)[cH]%25[cH]%18[cH]8%19)O[In]6%20([O]=C(O%23)[c]78[cH]%10[cH]%11[cH]%12[cH]7[Fe]7%13%18%198%10%11%12[c]8([cH]%13[cH]%18[cH]%19[cH]78)C(=[O]6)O%24)([O]=CN(C)C)O[In]67(O2)([n]2c([nH]cc2)C)[O]=C2[c]8%10[cH]%11[cH]%12[cH]%13[cH]8[Fe]8%18%19%20%10%11%12%13[c]%10([cH]8[cH]%18[cH]%19[cH]%20%10)C(O6)=[O][In]6([O]%21C)([O]3%16%22)([O](C)[In]%15(O2)([O]67%17)([O]%14C)OC(=[O]9)[c]23[cH]6[cH]7[cH]8[cH]2[Fe]29%10%113678[cH]3[cH]9[cH]%10[cH]%11[c]423)[O]=C(O5)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[c]12[cH]7[cH]8[cH]93 |
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 | 27.37206 ± 0.00019 Å |
b | 15.00755 ± 0.00012 Å |
c | 31.8968 ± 0.0003 Å |
α | 90° |
β | 94.0511 ± 0.0007° |
γ | 90° |
Cell volume | 13070.1 ± 0.19 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0685 |
Residual factor for significantly intense reflections | 0.0641 |
Weighted residual factors for significantly intense reflections | 0.1829 |
Weighted residual factors for all reflections included in the refinement | 0.1872 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
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. |
1570492.cif |
288021 | 2023-12-05 | cif/ Adding structures of 1570485, 1570486, 1570487, 1570488, 1570489, 1570490, 1570491, 1570492, 1570493 via cif-deposit CGI script. |
1570492.cif |
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