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Information card for entry 1512926
Preview
| Coordinates | 1512926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H20 Br3 La O5 |
|---|---|
| Calculated formula | C5 H20 Br3 La O5 |
| SMILES | C[OH][La]([OH]C)([OH]C)([OH]C)([OH]C)(Br)(Br)Br |
| Title of publication | Structural characterization of methanol substituted lanthanum halides |
| Authors of publication | Timothy J. Boyle; Leigh Anna M. Ottley; Todd M. Alam; Mark A. Rodriguez; Pin Yang; Sarah K. Mcintyre |
| Journal of publication | Polyhedron |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 7 |
| Pages of publication | 1784 - 1795 |
| a | 10.1803 ± 0.0016 Å |
| b | 14.794 ± 0.002 Å |
| c | 10.6387 ± 0.0017 Å |
| α | 90° |
| β | 106.532 ± 0.002° |
| γ | 90° |
| Cell volume | 1536 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0257 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0494 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512926.cif |
| 132762 | 2015-03-04 | Fixing some Z values and formulae |
1512926.cif |
| 91070 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Marking disorder and attached hydrogens in 1512926.cif. The following markup was applied to this entry, as discussed with the corresponding author T. J. Boyle: a) disordered fragments (Br3, C7, O7) and (Br7, C3, O3) were assigned to two distinct disorder groups 1 and 2, as is described in the original paper; b) _atom_site_attached_hydrogens were added and hydrogen count 3 was set for C3 and C7, and hydrogen count 1 for O3 and O7, to agree with the chemical nature of the moyety and as described in the original paper text. c) The _chemical_formula_sum was changed to 'C10 H36 Br6 La2 O10'; this value can be obtained from the coordinates *without* taking _atom_site_attached_hydrogens into account. This formula was chosen because it i) corresponds to the _chemical_formula_moiety provided by the authors and ii) matches the formula of compound 4 in the Table 2 of the original paper. |
1512926.cif |
| 91068 | 2013-12-06 | cif/ Adding structures of 1512924, 1512925, 1512926, 1512927, 1512928, 1512929, 1512930, 1512931, 1512932 via cif-deposit CGI script. |
1512926.cif |
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Users of the data should acknowledge the original authors of the
structural data.