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Information card for entry 4028444
Preview
Coordinates | 4028444.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C86 H12 Br2 S4 |
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Calculated formula | C86 H12 Br2 S4 |
SMILES | Brc1ccc(CC23c4c5C6(c7c2c2c8c7c7c9c6c6c5c5c%10c4c4c3c3c2c2c%11c8c8c7c7c9c9c6c6c5c5c%10c%10c4c4c3c3c2c2c%11c%11c8c8c7c7c9c6c6c5c5c%10c9c4c3c3c2c2c%11c8c4c7c6c6c5c9c3c2c46)Cc2ccc(Br)cc2)cc1.S=C=S.S=C=S |
Title of publication | Reactions of C70(2-) with Organic Halides Revisited: Unusual Magnetic Equivalence for the Diastereotopic Methylene Protons in 2,5-(PhCH2)2C70 |
Authors of publication | Shu-Hui Li; Zong-Jun Li; Wei-Wei Yang; Xiang Gao |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 7208 - 7215 |
a | 50.558 ± 0.003 Å |
b | 10.0753 ± 0.0006 Å |
c | 20.1387 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 10258.4 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.1158 |
Residual factor for significantly intense reflections | 0.0717 |
Weighted residual factors for significantly intense reflections | 0.1791 |
Weighted residual factors for all reflections included in the refinement | 0.2041 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4028444.html
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Users of the data should acknowledge the original authors of the
structural data.