Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4315373
Preview
| Coordinates | 4315373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H77 B Ca N2 O |
|---|---|
| Calculated formula | C45 H77 B Ca N2 O |
| SMILES | [Ca]1([H][B]([C@@H](CC)C)([C@@H](C)CC)[C@@H](C)CC)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1.[Ca]1([H][B]([C@H](CC)C)([C@H](C)CC)[C@H](C)CC)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1 |
| Title of publication | Heavier Alkaline Earth Metal Borohydride Complexes Stabilized by β-Diketiminate Ligand |
| Authors of publication | Sankaranarayana Pillai Sarish; Anukul Jana; Herbert W. Roesky; Thomas Schulz; Michael John; Dietmar Stalke |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 3816 - 3820 |
| a | 20.749 ± 0.005 Å |
| b | 13.176 ± 0.003 Å |
| c | 16.106 ± 0.004 Å |
| α | 90° |
| β | 99.155 ± 0.005° |
| γ | 90° |
| Cell volume | 4347.1 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1346 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.148 |
| Weighted residual factors for all reflections included in the refinement | 0.1797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179233 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/53. |
4315373.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4315373.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4315373.cif |
| 8528 | 2011-02-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4315373 via cif-deposit CGI script. |
4315373.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.