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Information card for entry 7002454
Preview
| Coordinates | 7002454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H25 Br O |
|---|---|
| Calculated formula | C19 H25 Br O |
| SMILES | Brc1c(OC)c(C(C)(C)C)cc2cc(C(C)(C)C)ccc12 |
| Title of publication | Synthesis and structures of complexes with axially chiral isoquinolinyl-naphtholate ligands |
| Authors of publication | Howard, Ruth H.; Alonso-Moreno, Carlos; Broomfield, Lewis M.; Hughes, David L.; Wright, Joseph A.; Bochmann, Manfred |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 40 |
| Pages of publication | 8667 - 8682 |
| a | 6.0253 ± 0.0005 Å |
| b | 19.8448 ± 0.0015 Å |
| c | 15.0745 ± 0.0007 Å |
| α | 90° |
| β | 88.889 ± 0.005° |
| γ | 90° |
| Cell volume | 1802.1 ± 0.2 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7002454.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7002454.cif |
| 179724 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/24. |
7002454.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7002454.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7002454.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7002454.cif |
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Users of the data should acknowledge the original authors of the
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