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Information card for entry 2230774
Preview
| Coordinates | 2230774.cif |
|---|---|
| Structure factors | 2230774.hkl |
| Original IUCr paper | HTML |
| Chemical name | (6a<i>S</i>,11a<i>R</i>,11c<i>S</i>)-8-Sulfanylidene- 2,3,5,6,6a,7,11,11a,11b,11c-decahydro- 3a,7a-diaza-1<i>H</i>,4<i>H</i>-benzo[<i>de</i>]anthracen-3a-ium chloride hemihydrate |
|---|---|
| Formula | C15 H24 Cl N2 O0.5 S |
| Calculated formula | C15 H24 Cl N2 O0.5 S |
| Title of publication | (6a<i>S</i>,11a<i>R</i>,11c<i>S</i>)-8-Sulfanylidene-2,3,5,6,6a,7,11,11a,11b,11c-decahydro-3a,7a-diaza-1<i>H</i>,4<i>H</i>-benzo[<i>de</i>]anthracen-3a-ium chloride hemihydrate |
| Authors of publication | Wang, Liang; Zhang, Chun-Mei; Guo, Jun-Xiang; Wu, Qiu-Ye; Hu, Hong-Gang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1743 - o1744 |
| a | 7.793 ± 0.005 Å |
| b | 7.793 ± 0.005 Å |
| c | 52.59 ± 0.05 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3194 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.199 |
| Weighted residual factors for all reflections included in the refinement | 0.2043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.225 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199684 (current) | 2017-08-09 | cif/2/ (antanas@echidna.ibt.lt) Marking attached hydrogen atom in entries 2000254, 2004756, 2006012, 2006091, 2006242, 2008232, 2008526, 2008610, 2011398, 2011693, 2011856, 2014217, 2104500, 2105663, 2106258, 2106345, 2202791, 2202876, 2211924, 2219369, 2230774, 2310383, 2310644, 2310686, 2310810, 2310819, 2310873, 2310874. |
2230774.cif 2230774.hkl |
| 181229 | 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 2/23/07. |
2230774.cif 2230774.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. |
2230774.cif 2230774.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230774.cif 2230774.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. | 2230774.cif 2230774.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230774.cif 2230774.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230774.cif 2230774.hkl |
| 23092 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230774 via cif-deposit CGI script. |
2230774.cif |
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