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Information card for entry 2228613
Preview
| Coordinates | 2228613.cif |
|---|---|
| Structure factors | 2228613.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Benzoyl-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C14 H10 N2 O |
| Calculated formula | C14 H10 N2 O |
| SMILES | O=C(c1[nH]c2ccccc2n1)c1ccccc1 |
| Title of publication | 2-Benzoyl-1<i>H</i>-benzimidazole |
| Authors of publication | Ai, Lin; Shen, Xiu-Min; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3164 |
| a | 14.7356 ± 0.0008 Å |
| b | 9.953 ± 0.0012 Å |
| c | 15.7981 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2317 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228613.cif 2228613.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228613.cif 2228613.hkl |
| 181207 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228613.cif 2228613.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228613.cif 2228613.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228613.cif 2228613.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. | 2228613.cif 2228613.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228613.cif 2228613.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228613.cif 2228613.hkl |
| 5805 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228612, 2228613, 2228614, 2228615, 2228616, 2228617, 2228618, 2228619, 2228620, 2228621 via cif-deposit CGI script. |
2228613.cif |
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Users of the data should acknowledge the original authors of the
structural data.