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Information card for entry 4110197
Preview
| Coordinates | 4110197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H75 N4 P12 |
|---|---|
| Calculated formula | C54 H75 N4 P12 |
| SMILES | P(P1P2P3P4P5P(P=C6N(CCN6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)P3P(P12)P45)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | NHC-Mediated Aggregation of P4: Isolation of a P12 Cluster |
| Authors of publication | Jason D. Masuda; Wolfgang W. Schoeller; Bruno Donnadieu; Guy Bertrand |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 14180 - 14181 |
| a | 10.6657 ± 0.0011 Å |
| b | 15.3695 ± 0.0017 Å |
| c | 38.351 ± 0.004 Å |
| α | 90° |
| β | 96.596 ± 0.001° |
| γ | 90° |
| Cell volume | 6245.1 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| 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 |
|---|---|---|---|
| 178872 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01. |
4110197.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110197.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110197.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110197.cif |
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Users of the data should acknowledge the original authors of the
structural data.