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Information card for entry 4112502
Preview
| Coordinates | 4112502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H66 N2 O11 |
|---|---|
| Calculated formula | C67 H66 N2 O11 |
| 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 | 8.889 ± 0.001 Å |
| b | 17.022 ± 0.001 Å |
| c | 19.613 ± 0.003 Å |
| α | 80.493 ± 0.003° |
| β | 84.133 ± 0.001° |
| γ | 77.093 ± 0.001° |
| Cell volume | 2846.3 ± 0.6 Å3 |
| Cell temperature | 123.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for all reflections included in the refinement | 0.0602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.607 |
| 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. |
4112502.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. |
4112502.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112502.cif |
| 64894 | 2012-08-30 | cif/ Adding structures of 4112502 via cif-deposit CGI script. |
4112502.cif |
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Users of the data should acknowledge the original authors of the
structural data.