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Information card for entry 4106957
Preview
| Coordinates | 4106957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H37 B18 Co N P S |
|---|---|
| Calculated formula | C14 H37 B18 Co N P S |
| SMILES | [Co]123456789%10[P](=S)([C]%11%12%131[CH]1%144[BH]4%15%13[BH]%13%16%12[BH]%125%11[BH]5%119[BH]971[BH]1%14%15[BH]74%16[BH]%13%125[BH]%11917)([C]1452[CH]273[BH]395[BH]5%114[BH]461[BH]16%10[BH]%1082[BH]279[BH]73%11[BH]541[BH]6%1027)c1ccccc1.[N+](C)(C)(C)C |
| Title of publication | Relaxed but Highly Compact Diansa Metallacyclophanes |
| Authors of publication | Pau Farràs; Francesc Teixidor; Isabel Rojo; Raikko Kivekäs; Reijo Sillanpää; Patricia González-Cardoso; Clara Viñas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 16537 - 16552 |
| a | 10.6695 ± 0.0004 Å |
| b | 14.5788 ± 0.0006 Å |
| c | 17.5974 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2737.25 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0747 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178815 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69. |
4106957.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106957.cif |
| 54487 | 2012-04-27 | cif/ Adding structures of 4106957 via cif-deposit CGI script. |
4106957.cif |
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Users of the data should acknowledge the original authors of the
structural data.