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Information card for entry 2232271
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| Coordinates | 2232271.cif |
|---|---|
| Structure factors | 2232271.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Bis(1<i>H</i>-benzimidazol-1-yl)methane monohydrate |
|---|---|
| Formula | C15 H14 N4 O |
| Calculated formula | C15 H14 N4 O |
| SMILES | n1(cnc2c1cccc2)Cn1cnc2c1cccc2.O |
| Title of publication | Bis(1<i>H</i>-benzimidazol-1-yl)methane monohydrate |
| Authors of publication | Shi, Tao; Jin, Shouwen; Zhu, Jianlong; Liu, YingJia; Shi, ChuanChuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2943 |
| a | 7.3035 ± 0.0006 Å |
| b | 8.9731 ± 0.0008 Å |
| c | 11.1943 ± 0.001 Å |
| α | 103.578 ± 0.002° |
| β | 103.408 ± 0.002° |
| γ | 96.934 ± 0.001° |
| Cell volume | 681.67 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1178 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2232271.cif 2232271.hkl |
| 181244 | 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 2/23/22. |
2232271.cif 2232271.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. |
2232271.cif 2232271.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232271.cif 2232271.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. | 2232271.cif 2232271.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232271.cif 2232271.hkl |
| 30926 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232271 via cif-deposit CGI script. |
2232271.cif |
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Users of the data should acknowledge the original authors of the
structural data.