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Information card for entry 4084070
Preview
| Coordinates | 4084070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 4 |
|---|---|
| Formula | C23 H29 B N O2 P |
| Calculated formula | C23 H29 B N O2 P |
| SMILES | [P@](N(C)[C@@H](C)[C@H](O)c1ccccc1)(c1c(cccc1)CO)(c1ccccc1)[BH3] |
| Title of publication | Chiral Macrocyclic N2P2Ligands and Iron(II): A Marriage of Interest |
| Authors of publication | Bigler, Raphael; Otth, Elisabeth; Mezzetti, Antonio |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 15 |
| Pages of publication | 4086 |
| a | 9.087 ± 0.003 Å |
| b | 13.838 ± 0.004 Å |
| c | 9.412 ± 0.003 Å |
| α | 90° |
| β | 116.876 ± 0.004° |
| γ | 90° |
| Cell volume | 1055.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084070.cif |
| 178729 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40. |
4084070.cif |
| 123086 | 2014-09-06 | cif/ Updating files of 4084068, 4084069, 4084070, 4084071, 4084072, 4084073, 4084074 Original log message: Adding full bibliography for 4084068--4084074.cif. |
4084070.cif |
| 120704 | 2014-07-24 | cif/ Adding structures of 4084068, 4084069, 4084070, 4084071, 4084072, 4084073, 4084074 via cif-deposit CGI script. |
4084070.cif |
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Users of the data should acknowledge the original authors of the
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