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Information card for entry 7003571
Preview
| Coordinates | 7003571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H118 Ca3 N6 O6 |
|---|---|
| Calculated formula | C78 H118 Ca3 N6 O6 |
| SMILES | [Ca]12([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)[NH](c3c(cc(cc3C)C)C)[Ca]34([NH]1c1c(cc(cc1C)C)C)([NH]2c1c(cc(cc1C)C)C)[NH](c1c(cc(cc1C)C)C)[Ca]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([NH]3c1c(cc(cc1C)C)C)[NH]4c1c(cc(cc1C)C)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 | 12.418 ± 0.003 Å |
| b | 12.619 ± 0.003 Å |
| c | 12.762 ± 0.003 Å |
| α | 86.198 ± 0.003° |
| β | 87.461 ± 0.003° |
| γ | 87.973 ± 0.003° |
| Cell volume | 1992.4 ± 0.8 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1416 |
| Residual factor for significantly intense reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.2339 |
| Weighted residual factors for all reflections included in the refinement | 0.2872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179739 (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 7/00/35. |
7003571.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003571.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003571.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. | 7003571.cif |
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