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Information card for entry 2235595
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| Coordinates | 2235595.cif |
|---|---|
| Structure factors | 2235595.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(2-Benzoylbenzoyl)-<i>N</i>,<i>N</i>-diphenylaniline |
|---|---|
| Formula | C32 H23 N O2 |
| Calculated formula | C32 H23 N O2 |
| SMILES | c1(ccccc1C(=O)c1ccccc1)C(=O)c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| Title of publication | 4-(2-Benzoylbenzoyl)-<i>N</i>,<i>N</i>-diphenylaniline |
| Authors of publication | Narayanan, P.; Sethusankar, K.; Nandakumar, M.; Mohanakrishnan, A. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2035 |
| a | 10.7599 ± 0.0003 Å |
| b | 13.0389 ± 0.0003 Å |
| c | 17.9453 ± 0.0005 Å |
| α | 90.447 ± 0.002° |
| β | 98.415 ± 0.002° |
| γ | 108.904 ± 0.002° |
| Cell volume | 2352.13 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235595.cif 2235595.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235595.cif 2235595.hkl |
| 181277 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/55. |
2235595.cif 2235595.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235595.cif 2235595.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235595.cif 2235595.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235595.cif 2235595.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235595.cif 2235595.hkl |
| 64066 | 2012-08-11 | cif/ Adding structures of 2235595 via cif-deposit CGI script. |
2235595.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.