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Information card for entry 2235891
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| Coordinates | 2235891.cif |
|---|---|
| Structure factors | 2235891.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-[Bis(benzoyl)amino]-1,4-naphthoquinone |
|---|---|
| Chemical name | <i>N</i>-Benzoyl-<i>N</i>-(1,4-dioxonaphthalen-2-yl)benzamide |
| Formula | C24 H15 N O4 |
| Calculated formula | C24 H15 N O4 |
| SMILES | O=C1C=C(N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)c2c1cccc2 |
| Title of publication | <i>N</i>-Benzoyl-<i>N</i>-(1,4-dioxonaphthalen-2-yl)benzamide |
| Authors of publication | Brandy, Yakini; Butcher, Ray J.; Bakare, Oladapo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2379 |
| a | 9.8704 ± 0.0011 Å |
| b | 12.6776 ± 0.0011 Å |
| c | 15.6472 ± 0.0014 Å |
| α | 90.735 ± 0.007° |
| β | 98.213 ± 0.009° |
| γ | 108.187 ± 0.009° |
| Cell volume | 1837.7 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction 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 all reflections | 0.1044 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.2017 |
| Weighted residual factors for all reflections included in the refinement | 0.2205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2235891.cif 2235891.hkl |
| 181280 | 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 2/23/58. |
2235891.cif 2235891.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. |
2235891.cif 2235891.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235891.cif 2235891.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. | 2235891.cif 2235891.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235891.cif 2235891.hkl |
| 65966 | 2012-09-06 | cif/ Adding structures of 2235891 via cif-deposit CGI script. |
2235891.cif |
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Users of the data should acknowledge the original authors of the
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