Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026700
Preview
| Coordinates | 4026700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H45 N5 O6 |
|---|---|
| Calculated formula | C46 H43 N5 O6 |
| SMILES | O(C)C(=O)CCc1c(c2nc1=Cc1[nH]c(c(c1CCC(=O)OC)C)C=C1N=C(C=c3[nH]c(=C2)c(c3C=C)C)[C@]2(C1=CC[C@@H]1[C@H]2C(=O)N(c2ccccc2)C1=O)C)C.[nH]1c2C=C3N=C(C=c4[nH]c(=Cc5nc(=Cc1c(c2C)CCC(=O)OC)c(c5C)CCC(=O)OC)c(c4C=C)C)[C@@]1(C3=CC[C@@H]2C(=O)N(C(=O)[C@H]12)c1ccccc1)C |
| Title of publication | Chlorin Photosensitizers Sterically Designed To Prevent Self-Aggregation |
| Authors of publication | Adjaci F. Uchoa; Kleber T. de Oliveira; Mauricio S. Baptista; Adailton J. Bortoluzzi; Yassuko Iamamoto; Osvaldo A. Serra |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 8824 - 8832 |
| a | 12.0031 ± 0.0013 Å |
| b | 23.616 ± 0.003 Å |
| c | 28.157 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7981.5 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.2681 |
| Residual factor for significantly intense reflections | 0.1054 |
| Weighted residual factors for significantly intense reflections | 0.2588 |
| Weighted residual factors for all reflections included in the refinement | 0.3581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178446 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67. |
4026700.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026700.cif |
| 40775 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4026700 via cif-deposit CGI script. |
4026700.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.