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Information card for entry 7016973
Preview
Coordinates | 7016973.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C76 Cl24.24 |
---|---|
Calculated formula | C76 Cl24.243 |
SMILES | ClC12c3c4c5c6c7c3C3(Cl)C8=C9C%10(Cl)c%11c(C28Cl)c2c1c1c4c4c8c5C5(Cl)C6(Cl)c6c%12C7(Cl)C7=C3C9(Cl)C3(Cl)C9=C%13C%14(Cl)C3=C%10C3(Cl)c%11c%10c2c2c1c1c4C4(Cl)C8(Cl)C8(Cl)C5(Cl)c5c6c6c(c%12C79Cl)C%13(Cl)C7(Cl)c6c6c5c8c5C4(Cl)C4(Cl)C1(Cl)C2(Cl)C1(Cl)C%10(Cl)c2c8c1c4c5c6c8c7c%14c32 |
Title of publication | C(76) fullerene chlorides and cage transformations. Structural and theoretical study. |
Authors of publication | Ioffe, Ilya N.; Mazaleva, Olga N.; Chen, Chuanbao; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 41 |
Pages of publication | 11005 - 11011 |
a | 22.921 ± 0.001 Å |
b | 11.476 ± 0.001 Å |
c | 23.315 ± 0.001 Å |
α | 90° |
β | 103.58 ± 0.003° |
γ | 90° |
Cell volume | 5961.4 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 2 |
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 | 0.1164 |
Residual factor for significantly intense reflections | 0.084 |
Weighted residual factors for significantly intense reflections | 0.2076 |
Weighted residual factors for all reflections included in the refinement | 0.2217 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.245 |
Diffraction radiation wavelength | 0.905 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7016973.html
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