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Information card for entry 2240081
Preview
| Coordinates | 2240081.cif |
|---|---|
| Structure factors | 2240081.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4-Chlorophenyl)[2-(10-hydroxyphenanthren-9-yl)phenanthro[9,10-<i>b</i>]furan-3-yl]methanone |
|---|---|
| Formula | C37 H21 Cl O3 |
| Calculated formula | C37 H21 Cl O3 |
| SMILES | c1cc(ccc1C(=O)c1c2c3ccccc3c3ccccc3c2oc1c1c2ccccc2c2ccccc2c1O)Cl |
| Title of publication | Crystal structure of (4-chlorophenyl)[2-(10-hydroxyphenanthren-9-yl)phenanthro[9,10-<i>b</i>]furan-3-yl]methanone |
| Authors of publication | Sajitha, L. U.; Sithambaresan, M.; Jacob, Jomon P.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 355 - 358 |
| a | 11.6682 ± 0.0012 Å |
| b | 13.4448 ± 0.0015 Å |
| c | 17.071 ± 0.002 Å |
| α | 90° |
| β | 93.091 ± 0.005° |
| γ | 90° |
| Cell volume | 2674.1 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0764 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240081.cif 2240081.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240081.cif 2240081.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240081.cif 2240081.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240081.cif 2240081.hkl |
| 125548 | 2014-10-19 | cif/ hkl/ Adding structures of 2240081 via cif-deposit CGI script. |
2240081.cif 2240081.hkl |
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Users of the data should acknowledge the original authors of the
structural data.