Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500918
Preview
| Coordinates | 4500918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H46 Br8 N6 O4 |
|---|---|
| Calculated formula | C38 H46 Br8 N6 O4 |
| SMILES | c1(cc(cc(c1[O-])Br)Cc1cc(c([O-])c(Br)c1)Br)Br.[NH2+]1CCNCC1.[NH2+]1CC[NH2+]CC1.c1(c(cc(cc1Br)Cc1cc(c([O-])c(Br)c1)Br)Br)[O-].[NH2+]1CCNCC1 |
| 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 | 12.1305 ± 0.0004 Å |
| b | 12.3277 ± 0.0003 Å |
| c | 15.7747 ± 0.0005 Å |
| α | 90° |
| β | 106.318 ± 0.004° |
| γ | 90° |
| Cell volume | 2263.94 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1522 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.858 |
| 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. |
4500918.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. |
4500918.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500918.cif |
| 34687 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500918 via cif-deposit CGI script. |
4500918.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.