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Information card for entry 7003603
Preview
| Coordinates | 7003603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H98 Ca2 N6 |
|---|---|
| Calculated formula | C72 H98 Ca2 N6 |
| SMILES | [Ca]12([N](c3c(C(C)C)cccc3C(C)C)=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)[NH](Cc1ccccc1)[Ca]1([N](c3c(C(C)C)cccc3C(C)C)=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)[NH]2Cc1ccccc1 |
| Title of publication | Reversibility in the protonolysis of a β-diketiminate stabilised calcium bis(trimethylsilyl)amide with benzylamine |
| Authors of publication | Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Kociok-Köhn, Gabriele; Lachs, Jennifer R.; Procopiou, Panayiotis A. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 10 |
| Pages of publication | 1292 - 1294 |
| a | 11.5238 ± 0.0002 Å |
| b | 20.5104 ± 0.0003 Å |
| c | 14.4226 ± 0.0003 Å |
| α | 90° |
| β | 94.666 ± 0.001° |
| γ | 90° |
| Cell volume | 3397.6 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7003603.cif |
| 179740 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/36. |
7003603.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003603.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003603.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7003603.cif |
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