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Information card for entry 2228638
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| Coordinates | 2228638.cif |
|---|---|
| Structure factors | 2228638.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis(1<i>H</i>-benzimidazol-2-yl)benzene methanol monosolvate |
|---|---|
| Formula | C21 H18 N4 O |
| Calculated formula | C21 H18 N4 O |
| SMILES | c1c(c2nc3ccccc3[nH]2)ccc(c2nc3ccccc3[nH]2)c1.OC |
| Title of publication | 1,4-Bis(1<i>H</i>-benzimidazol-2-yl)benzene methanol monosolvate |
| Authors of publication | Su, Jiang-Bo; Lin, Shen; Chen, Li-Juan; Yang, Ming-Xing; Huang, Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o90 |
| a | 7.173 ± 0.0014 Å |
| b | 10.599 ± 0.002 Å |
| c | 12.26 ± 0.003 Å |
| α | 76.21 ± 0.03° |
| β | 88.37 ± 0.03° |
| γ | 77.01 ± 0.03° |
| Cell volume | 881.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 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. |
2228638.cif 2228638.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. |
2228638.cif 2228638.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228638.cif 2228638.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. | 2228638.cif 2228638.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228638.cif 2228638.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228638.cif 2228638.hkl |
| 9759 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228638 via cif-deposit CGI script. |
2228638.cif |
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Users of the data should acknowledge the original authors of the
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