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Information card for entry 4026802
Preview
Coordinates | 4026802.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C75 H26 I N O9 |
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Calculated formula | C75 H26 I N O9 |
SMILES | I[C@@]12O[C@]3(OC)c4c5[C@]6(OOC(C)(C)C)C2=C([C@@]2(OOC(C)(C)C)c7c6c6c8c9c7c7c2c2C(=O)c%10c%11C(=O)c%12c3c3c4c4c(c56)c5c8c6c8c%13c%14c(c7c7c2c%10c2c%10c%11c%12c%11c3c3c%12c%11c%10c(c2c%147)c%13c%12c8c5c43)c96)C(=N\c2ccccc2)\C1=O.I[C@]12O[C@@]3(OC)c4c5[C@@]6(OOC(C)(C)C)C2=C([C@]2(OOC(C)(C)C)c7c6c6c8c9c7c7c2c2C(=O)c%10c%11C(=O)c%12c3c3c4c4c(c56)c5c8c6c8c%13c%14c(c7c7c2c%10c2c%10c%11c%12c%11c3c3c%12c%11c%10c(c2c%147)c%13c%12c8c5c43)c96)C(=N\c2ccccc2)\C1=O |
Title of publication | Synthesis of 18-Membered Open-Cage Fullerenes through Controlled Stepwise Fullerene Skeleton Bond Cleavage Processes and Substituent-Mediated Tuning of the Redox Potential of Open-Cage Fullerenes |
Authors of publication | Yuming Yu; Xiang Xie; Tong Zhang; Shuming Liu; Yuanhua Shao; Liangbing Gan; Yuliang Li |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 10148 - 10153 |
a | 11.55 ± 0.001 Å |
b | 12.494 ± 0.0011 Å |
c | 19.908 ± 0.003 Å |
α | 95.16 ± 0.01° |
β | 104.4 ± 0.01° |
γ | 112.71 ± 0.008° |
Cell volume | 2510.6 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0987 |
Residual factor for significantly intense reflections | 0.0707 |
Weighted residual factors for significantly intense reflections | 0.1392 |
Weighted residual factors for all reflections included in the refinement | 0.153 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4026802.html
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