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Information card for entry 7208095
Preview
| Coordinates | 7208095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 N2 O4 |
|---|---|
| Calculated formula | C30 H32 N2 O4 |
| SMILES | c1(ccc(cc1)C(=O)[O-])c1ccc(cc1)C(=O)[O-].c1(ccccc1)[C@@H](C)[NH3+].c1(ccccc1)[C@@H](C)[NH3+] |
| Title of publication | Dependence of solid-state optical properties on binding groups in biphenyl acid/amine supramolecular organic complexes |
| Authors of publication | Okuno, Takahiro; Sakoda, Yumeko; Kinuta, Takafumi; Sato, Tomohiro; Tokutome, Hayato; Tajima, Nobuo; Nakano, Yoko; Fujiki, Michiya; Kuroda, Reiko; Imai, Yoshitane |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 4819 |
| a | 7.0662 ± 0.0008 Å |
| b | 6.1893 ± 0.0007 Å |
| c | 29.342 ± 0.004 Å |
| α | 90° |
| β | 90.006 ± 0.002° |
| γ | 90° |
| Cell volume | 1283.3 ± 0.3 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
7208095.cif |
| 180411 | 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 7/20/80. |
7208095.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208095.cif |
| 62790 | 2012-07-09 | cif/ Adding structures of 7208094, 7208095, 7208096, 7208097 via cif-deposit CGI script. |
7208095.cif |
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Users of the data should acknowledge the original authors of the
structural data.