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Information card for entry 4500922
Preview
| Coordinates | 4500922.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H24 Br4 N4 O2 |
|---|---|
| Calculated formula | C21 H24 Br4 N4 O2 |
| SMILES | Brc1c(O)c(Br)cc(c1)C(c1cc(Br)c(O)c(Br)c1)(C)C.N12CN3CN(CN(C3)C2)C1 |
| Title of publication | Supramolecular Organic Frameworks of Brominated Bisphenol Derivatives with Organoamines |
| Authors of publication | Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Cao, Rong |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 3551 |
| a | 7.3315 ± 0.0004 Å |
| b | 11.6404 ± 0.0008 Å |
| c | 14.9647 ± 0.0011 Å |
| α | 103.659 ± 0.006° |
| β | 102.636 ± 0.005° |
| γ | 90.701 ± 0.005° |
| Cell volume | 1208.18 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1041 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4500922.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. |
4500922.cif |
| 179540 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/09. |
4500922.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500922.cif |
| 34691 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500922 via cif-deposit CGI script. |
4500922.cif |
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Users of the data should acknowledge the original authors of the
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