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Information card for entry 4322186
Preview
| Coordinates | 4322186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Cu2[(C6H5)3P]4B6H6 |
|---|---|
| Formula | C76 H72 B6 Cu2 N2 P4 |
| Calculated formula | C76 H66 B6 Cu2 N2 P4 |
| SMILES | [BH]1234[Cu]5([P](c6ccccc6)(c6ccccc6)c6ccccc6)([BH]671[BH]135[BH]352[BH]246[BH]713[Cu]52([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC |
| Title of publication | Synthesis and Crystal Structure of a New Hexahydro-closo-hexaborate Copper(I) Complex Cu2[(C6H5)3P]4B6H6 |
| Authors of publication | Raifah M. Kabbani; Arnold L. Rheingold; Kin-Chung Lam; Yevgeniy Margulis; Max Vovchenko |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 3748 - 3750 |
| a | 9.6717 ± 0.0019 Å |
| b | 10.576 ± 0.002 Å |
| c | 17.653 ± 0.002 Å |
| α | 80.216 ± 0.013° |
| β | 83.631 ± 0.015° |
| γ | 84.642 ± 0.017° |
| Cell volume | 1763.3 ± 0.5 Å3 |
| Cell temperature | 256 ± 2 K |
| Ambient diffraction temperature | 256 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179324 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/21. |
4322186.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322186.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322186.cif |
| 20445 | 2011-06-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4322186 via cif-deposit CGI script. |
4322186.cif |
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