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Information card for entry 1512747
Preview
| Coordinates | 1512747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C192 H206 Ba7 N16 O14 |
|---|---|
| Calculated formula | C192 H206 Ba7 N16 O14 |
| SMILES | [Ba]12([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)[O](c3c(cccc3C)C)[Ba]([O]1c1c(C)cccc1C)([O]2c1c(cccc1C)C)([n]1ccccc1)([n]1ccccc1)Oc1c(cccc1C)C.[Ba]12([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)[O](c3c(cccc3C)C)[Ba]([O]1c1c(C)cccc1C)([O]2c1c(cccc1C)C)([n]1ccccc1)([n]1ccccc1)Oc1c(cccc1C)C.[Ba]12([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)[O](c3c(cccc3C)C)[Ba]34([O]1c1c(cccc1C)C)([O]2c1c(cccc1C)C)[O](c1c(cccc1C)C)[Ba]([O]3c1c(cccc1C)C)([O]4c1c(cccc1C)C)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1 |
| Title of publication | Synthesis and characterization of the heavy alkaline earth aryloxide congeners |
| Authors of publication | Timothy J. Boyle; Leigh Anna M. Steele; Alia Saad |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 394 |
| Pages of publication | 259 - 268 |
| a | 13.0462 ± 0.0003 Å |
| b | 13.2414 ± 0.0003 Å |
| c | 27.9351 ± 0.0008 Å |
| α | 92.484 ± 0.002° |
| β | 98.851 ± 0.002° |
| γ | 104.285 ± 0.001° |
| Cell volume | 4604.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0863 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.2191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1512747.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512747.cif |
| 90823 | 2013-11-19 | cif/ Adding structures of 1512747 via cif-deposit CGI script. |
1512747.cif |
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Users of the data should acknowledge the original authors of the
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