Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7207436
Preview
| Coordinates | 7207436.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H40 B2 F4 N6 |
|---|---|
| Calculated formula | C41 H40 B2 F4 N6 |
| SMILES | F[B]1(F)[n]2c(=C(c3n1c(cc3C)C)c1ccc3N4Cc5cc(C6=c7[n](c(cc7C)C)[B](F)(F)n7c6c(C)cc7C)ccc5N(Cc3c1)C4)c(cc2C)C |
| Title of publication | Crystal structures and solid-state fluorescence of BODIPY dyes based on Λ-shaped Tröger's base |
| Authors of publication | Xi, He; Yuan, Chun-Xue; Li, Ye-Xin; Liu, Yang; Tao, Xu-Tang |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 2087 |
| a | 13.734 ± 0.002 Å |
| b | 14.564 ± 0.002 Å |
| c | 21.08 ± 0.003 Å |
| α | 90° |
| β | 103.102 ± 0.002° |
| γ | 90° |
| Cell volume | 4106.7 ± 1 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.0917 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1863 |
| Weighted residual factors for all reflections included in the refinement | 0.1972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207436.cif |
| 180405 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/74. |
7207436.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207436.cif |
| 37642 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7207435, 7207436 via cif-deposit CGI script. |
7207436.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.