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Information card for entry 4113252
Preview
Coordinates | 4113252.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H42 Li2 N4 |
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Calculated formula | C26 H42 Li2 N4 |
SMILES | [Li]123[C]4(=C(C=CC=C4)[C@H]([N]1(CC[N]2(C)C)C)C)[Li]12[N]([C@@H](C4=CC=CC=[C]314)C)(CC[N]2(C)C)C |
Title of publication | Diastereoselective Self-Assembly of Chiral Diamine-Chelated Aryllithiums to Dimeric Aggregates |
Authors of publication | Anne M. Arink; Claudia M. P. Kronenburg; Johann T. B. H. Jastrzebski; Martin Lutz; Anthony L. Spek; Robert A. Gossage; Gerard van Koten |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 16249 - 16258 |
a | 9.6895 ± 0.0001 Å |
b | 17.262 ± 0.0002 Å |
c | 16.2017 ± 0.0002 Å |
α | 90° |
β | 94.7843 ± 0.0005° |
γ | 90° |
Cell volume | 2700.46 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0438 |
Residual factor for significantly intense reflections | 0.0365 |
Weighted residual factors for significantly intense reflections | 0.0855 |
Weighted residual factors for all reflections included in the refinement | 0.0904 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4113252.cif |
178903 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32. |
4113252.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113252.cif |
65677 | 2012-09-06 | cif/ Adding structures of 4113252 via cif-deposit CGI script. |
4113252.cif |
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Users of the data should acknowledge the original authors of the
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