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Information card for entry 1549003
Preview
Coordinates | 1549003.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H44 Li2 N6 |
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Calculated formula | C28 H44 Li2 N6 |
SMILES | [n]12(c(ccc1C[N]13CCCC1)C[N]14CCCC1)[Li]31[n]3(c(ccc3C[N]13CCCC3)C[N]13CCCC1)[Li]234 |
Title of publication | Benchmarking lithium amide <i>versus</i> amine bonding by charge density and energy decomposition analysis arguments. |
Authors of publication | Engelhardt, Felix; Maaß, Christian; Andrada, Diego M.; Herbst-Irmer, Regine; Stalke, Dietmar |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 12 |
Pages of publication | 3111 - 3121 |
a | 9.746 ± 0.002 Å |
b | 25.413 ± 0.003 Å |
c | 11.319 ± 0.002 Å |
α | 90° |
β | 105.55 ± 0.02° |
γ | 90° |
Cell volume | 2700.8 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0502 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.1126 |
Weighted residual factors for all reflections included in the refinement | 0.1184 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1549003.html
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