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Information card for entry 4022812
Preview
Coordinates | 4022812.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C109 H56 Co N4 |
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Calculated formula | C109 H56 Co N4 |
SMILES | [Co]123N4C5=CC6=[N]3C(=Cc3n2c(C=C2[N]1=C(C=C4C(=C5CC)CC)C(=C2CC)CC)c(c3CC)CC)C(=C6CC)CC.C123C4(c5c6c7c1c1c8c2c2c9c4c4c5c5c%10c6c6c7c7c1c1c%11c8c8c2c2c9c9c4c4c5c5c%10c%10c6c6c7c1c1c7c%11c8c8c2c2c9c4c4c5c5c%10c6c1c1c7c8c2c4c51)C3c1ccccc1.c1ccccc1 |
Title of publication | Electrosynthesis and Characterization of 1,2-Dibenzyl C~60~: A Revisit |
Authors of publication | Min Zheng; Fangfang Li; Zujin Shi; Xiang Gao; Karl M. Kadish |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2007 |
Journal volume | 72 |
Pages of publication | 2538 - 2542 |
a | 14.0652 ± 0.0012 Å |
b | 14.3088 ± 0.0012 Å |
c | 17.4459 ± 0.0015 Å |
α | 87.15 ± 0.002° |
β | 75.536 ± 0.001° |
γ | 76.178 ± 0.002° |
Cell volume | 3301.2 ± 0.5 Å3 |
Cell temperature | 187 ± 2 K |
Ambient diffraction temperature | 187 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1245 |
Residual factor for significantly intense reflections | 0.0886 |
Weighted residual factors for significantly intense reflections | 0.2228 |
Weighted residual factors for all reflections included in the refinement | 0.2552 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/4022812.html
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.