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Information card for entry 4117920
Preview
| Coordinates | 4117920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H46 Fe2 Ga N |
|---|---|
| Calculated formula | C37 H46 Fe2 Ga N |
| SMILES | [Ga]1([N](Cc2c1c(cc(c2)C(C)(C)C)C(C)(C)C)(C)C)([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61 |
| Title of publication | Understanding the Reactivity of Strained Sandwich Compounds with Aluminum or Gallium in Bridging Positions: Experiments and DFT Calculations |
| Authors of publication | Bidraha Bagh; Gabriele Schatte; Jennifer C. Green; Jens Müller |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 7924 - 7936 |
| a | 10.3706 ± 0.0003 Å |
| b | 11.7881 ± 0.0003 Å |
| c | 14.3895 ± 0.0003 Å |
| α | 109.09 ± 0.0007° |
| β | 102.32 ± 0.0008° |
| γ | 97.1448 ± 0.0006° |
| Cell volume | 1587.77 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.1944 |
| Weighted residual factors for all reflections included in the refinement | 0.1961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178950 (current) | 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 4/11/79. |
4117920.cif |
| 131843 | 2015-02-13 | cod/ (robertas@burundukas) Changed comma in the number to a decimal point. Affected only values of '_cell_measurement_theta_min' and '_cell_measurement_theta_max'. codsql 'select codid, message from validation \ where message like "%_cell_measurement_theta_m%\"%,%\"%" ' -NB \ | grep -P '"\d*,\d*"' \ | awk '{print $1}' | uniq | codid2file \ | xargs perl -i -pe \ 's/_cell_measurement_theta_m .* \K \b(\d+),(\d+)\b /$1.$2/xi' |
4117920.cif |
| 75058 | 2013-03-06 | cif/ Adding structures of 4117920 via cif-deposit CGI script. |
4117920.cif |
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Users of the data should acknowledge the original authors of the
structural data.