Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4112500
Preview
| Coordinates | 4112500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H72 N2 O14 |
|---|---|
| Calculated formula | C76 H72 N2 O14 |
| SMILES | c12CC(Cc1c(c1CC(Cc1c2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC.Oc1cc(O)ccc1.Oc1cc(O)ccc1 |
| Title of publication | Positive Homotropic Allosteric Binding of Benzenediols in a Hydrindacene-Based Exoditopic Receptor: Cooperativity in Amide Hydrogen Bonding |
| Authors of publication | Hidetoshi Kawai; Ryo Katoono; Kouki Nishimura; Shunsuke Matsuda; Kenshu Fujiwara; Takashi Tsuji; Takanori Suzuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 5034 - 5035 |
| a | 13.343 ± 0.002 Å |
| b | 13.7657 ± 0.0007 Å |
| c | 18.3825 ± 0.0006 Å |
| α | 90° |
| β | 111.508 ± 0.0007° |
| γ | 90° |
| Cell volume | 3141.3 ± 0.5 Å3 |
| Cell temperature | 110.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.561 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112500.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4112500.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112500.cif |
| 64892 | 2012-08-30 | cif/ Adding structures of 4112500 via cif-deposit CGI script. |
4112500.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.