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Information card for entry 7113750
Preview
| Coordinates | 7113750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H86 Li2 N4 O2 |
|---|---|
| Calculated formula | C66 H86 Li2 N4 O2 |
| SMILES | CC1=[N](c2c(cccc2)C(C)C)[Li]23[N](=C(C1C1(C4CC5CC1CC(C5)C4)[O]2[Li]12[N](=C(C)C(C(=[N]1c1c(cccc1)C(C)C)C)C1(C4CC5CC1CC(C5)C4)[O]32)c1c(cccc1)C(C)C)C)c1c(cccc1)C(C)C |
| Title of publication | Reversible C‒C bond formation: solid state structure of the aldol-like addition product of adamantanone to a 1,5-diazapentadienyllithium, and its solution state retro-aldol dissociation |
| Authors of publication | Ball, Lee-Jon; Dickie, Anthony P.; Mair, Francis S.; Middleton, David A.; Pritchard, Robin G. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 6 |
| Pages of publication | 744 - 745 |
| a | 10.6269 ± 0.0003 Å |
| b | 22.2662 ± 0.0003 Å |
| c | 23.8287 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5638.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7104013 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210968 (current) | 2018-09-15 | cif/7/ Updating bibliography in entries 7104013, 7113750. Marking entry 7113750 as a duplicate of entry 7104013. |
7113750.cif |
| 180251 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/37. |
7113750.cif |
| 115242 | 2014-06-02 | cif/ Adding structures of 7113750 via cif-deposit CGI script. |
7113750.cif |
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