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Information card for entry 7003601
Preview
| Coordinates | 7003601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H81 Ca N5 O |
|---|---|
| Calculated formula | C58 H81 Ca N5 O |
| SMILES | [Ca]12([O]3CCCC3)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(C(=[N]2C1CCCCC1)N(c1ccccc1)c1ccccc1)C1CCCCC1 |
| Title of publication | Insertion reactions of β-diketiminate-stabilised calcium amides with 1,3-dialkylcarbodiimides |
| Authors of publication | Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.; Procopiou, Panayiotis A. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 33 |
| Pages of publication | 4474 - 4481 |
| a | 15.0903 ± 0.0003 Å |
| b | 19.8612 ± 0.0006 Å |
| c | 18.1455 ± 0.0006 Å |
| α | 90° |
| β | 104.154 ± 0.002° |
| γ | 90° |
| Cell volume | 5273.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0867 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1071 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179740 (current) | 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. |
7003601.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003601.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003601.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. | 7003601.cif |
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