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Information card for entry 7003570
Preview
| Coordinates | 7003570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H48 Ca N2 O4 |
|---|---|
| Calculated formula | C30 H48 Ca N2 O4 |
| SMILES | [Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)(N(c1ccccc1)C)N(c1ccccc1)C |
| Title of publication | Synthesis and structural variations of substituted phenylamide complexes of the heavy alkaline earth metals calcium, strontium and barium |
| Authors of publication | Gärtner, Martin; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 12 |
| Pages of publication | 1574 - 1582 |
| a | 16.7482 ± 0.001 Å |
| b | 17.8861 ± 0.0011 Å |
| c | 20.6278 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6179.3 ± 0.7 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1162 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
7003570.cif |
| 179739 | 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 7/00/35. |
7003570.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003570.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003570.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. | 7003570.cif |
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Users of the data should acknowledge the original authors of the
structural data.