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Information card for entry 7016976
Preview
Coordinates | 7016976.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C76 Cl28.68 |
---|---|
Calculated formula | C76 Cl28.678 |
SMILES | ClC12c3c4c5c6c1c1c7c8c6c6c9c5c5c%10c4c4c%11c3C3(Cl)C%12=C%13C%14(Cl)C(C1(Cl)C2%12Cl)=C1C7(Cl)C2(Cl)C7(Cl)C8(Cl)C6(Cl)C6(Cl)C8(Cl)C9(Cl)C5(Cl)C5(Cl)C9(Cl)C%10(Cl)C4(Cl)C4(Cl)C%10C%11(Cl)C%11=C3C%13(Cl)C3(Cl)C%12=C%14C1(Cl)c1c2c2c7c6c6c8c5c5c9c4c4C7(Cl)C=%10C%11(Cl)C3=C3C%12(Cl)c1c1C(Cl)(C73Cl)c4c5c6c21 |
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 | 14.573 ± 0.001 Å |
b | 20.984 ± 0.002 Å |
c | 41.19 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 12595.9 ± 1.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 2 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0754 |
Residual factor for significantly intense reflections | 0.0673 |
Weighted residual factors for significantly intense reflections | 0.1773 |
Weighted residual factors for all reflections included in the refinement | 0.1824 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
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/7016976.html
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