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Information card for entry 4107212
Preview
| Coordinates | 4107212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 B D3 F10 N |
|---|---|
| Calculated formula | C31 H26 B D3 F10 N |
| Title of publication | Molecular Hydrogen Tweezers: Structure and Mechanisms by Neutron Diffraction, NMR, and Deuterium Labeling Studies in Solid and Solution |
| Authors of publication | Felix Schulz; Victor Sumerin; Sami Heikkinen; Björn Pedersen; Cong Wang; Michiko Atsumi; Markku Leskelä; Timo Repo; Pekka Pyykkö; Winfried Petry; Bernhard Rieger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 20245 - 20257 |
| a | 10.587 ± 0.01 Å |
| b | 12.183 ± 0.01 Å |
| c | 12.52 ± 0.01 Å |
| α | 86.77 ± 0.05° |
| β | 70.73 ± 0.05° |
| γ | 64.83 ± 0.05° |
| Cell volume | 1373 ± 2 Å3 |
| Cell temperature | 10 K |
| Ambient diffraction temperature | 10 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1315 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.42 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.03 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4107212.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4107212.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107212.cif |
| 54864 | 2012-04-30 | cif/ Adding structures of 4107212 via cif-deposit CGI script. |
4107212.cif |
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Users of the data should acknowledge the original authors of the
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