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Information card for entry 4078231
Preview
| Coordinates | 4078231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C6 H8 Cl4 O5 |
|---|---|
| Calculated formula | C6 H8 Cl4 O5 |
| SMILES | Clc1c(Cl)c(Cl)c(Cl)c(O)c1O.O.O.O |
| Title of publication | C–H Bond Amination by Photochemically Generated Transient Borylnitrenes at Room Temperature: A Combined Experimental and Theoretical Investigation of the Insertion Mechanism and Influence of Substituents |
| Authors of publication | Filthaus, Matthias; Schwertmann, Larissa; Neuhaus, Patrik; Seidel, Rüdiger W.; Oppel, Iris M.; Bettinger, Holger F. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 10 |
| Pages of publication | 3894 |
| a | 6.6762 ± 0.0011 Å |
| b | 9.5002 ± 0.0015 Å |
| c | 9.5558 ± 0.0017 Å |
| α | 108.021 ± 0.015° |
| β | 110.272 ± 0.016° |
| γ | 91.24 ± 0.013° |
| Cell volume | 534.98 ± 0.18 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0412 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078231.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4078231.cif |
| 178671 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/82. |
4078231.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078231.cif |
| 59860 | 2012-06-14 | cif/ Adding structures of 4078229, 4078230, 4078231 via cif-deposit CGI script. |
4078231.cif |
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Users of the data should acknowledge the original authors of the
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