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Information card for entry 7009309
Preview
| Coordinates | 7009309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H85 B2 Cu2 N9 |
|---|---|
| Calculated formula | C86 H85 B2 Cu2 N9 |
| SMILES | c1c2C=[N]([Cu]345)CC[N]63CC[N]4=Cc3cccc(c3)C=[N]([Cu]347)CC[N]3(CC[N]4=Cc1ccc2)CC[N]7=Cc1cccc(C=[N]5CC6)c1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC |
| Title of publication | d10 Cations within triple-helical cryptand hosts; a structural and modelling study |
| Authors of publication | Drew, Michael G. B.; Farrell, David; Morgan, Grace G.; McKee, Vickie; Nelson, Jane |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 9 |
| Pages of publication | 1513 |
| a | 11.033 ± 0.001 Å |
| b | 47.147 ± 0.006 Å |
| c | 14.193 ± 0.001 Å |
| α | 90° |
| β | 95.96° |
| γ | 90° |
| Cell volume | 7342.9 ± 1.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1722 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7009309.cif |
| 179797 | 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 7/00/93. |
7009309.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009309.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009309.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7009309.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009309.cif |
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