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Information card for entry 2235966
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| Coordinates | 2235966.cif |
|---|---|
| Structure factors | 2235966.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(4,5-Dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-3-yl)pyridinium chloride dihydrate |
|---|---|
| Formula | C16 H18 Cl N3 O2 |
| Calculated formula | C16 H18 Cl N3 O2 |
| SMILES | c1cc(cc[nH+]1)c1c2CCc3c(c2[nH]n1)cccc3.O.O.[Cl-] |
| Title of publication | 4-(4,5-Dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-3-yl)pyridinium chloride dihydrate |
| Authors of publication | Yang, Luan-Fang; Hou, Hong-Bo; Liu, Yi-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2366 |
| a | 6.7977 ± 0.0005 Å |
| b | 9.4406 ± 0.0007 Å |
| c | 12.2691 ± 0.0009 Å |
| α | 93.846 ± 0.003° |
| β | 96.883 ± 0.003° |
| γ | 93.49 ± 0.003° |
| Cell volume | 778.04 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2235966.cif 2235966.hkl |
| 181281 | 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 2/23/59. |
2235966.cif 2235966.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. |
2235966.cif 2235966.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235966.cif 2235966.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. | 2235966.cif 2235966.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235966.cif 2235966.hkl |
| 66052 | 2012-09-06 | cif/ Adding structures of 2235966 via cif-deposit CGI script. |
2235966.cif |
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Users of the data should acknowledge the original authors of the
structural data.