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Information card for entry 2018556
Preview
| Coordinates | 2018556.cif |
|---|---|
| Structure factors | 2018556.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1-{[2-(6-Methoxynaphthalen-1-yl)ethyl]amino}ethylidene)oxidanium bromide monohydrate |
|---|---|
| Formula | C15 H20 Br N O3 |
| Calculated formula | C15 H20 Br N O3 |
| SMILES | [Br-].C(=[NH+]CCc1cccc2cc(ccc12)OC)(O)C.O |
| Title of publication | (1-{[2-(6-Methoxynaphthalen-1-yl)ethyl]amino}ethylidene)oxidanium bromide monohydrate |
| Authors of publication | Huang, Yu; Zhong, Jia-Liang; Hanbin, Shan; Li, Min; Yuan, Zhe-Dong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o308 - o310 |
| a | 11.9376 ± 0.0001 Å |
| b | 7.3761 ± 0.0001 Å |
| c | 18.1618 ± 0.0002 Å |
| α | 90° |
| β | 102.979 ± 0.001° |
| γ | 90° |
| Cell volume | 1558.34 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0275 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018556.cif 2018556.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018556.cif 2018556.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018556.cif 2018556.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018556.cif 2018556.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. | 2018556.cif 2018556.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018556.cif 2018556.hkl |
| 65700 | 2012-09-06 | cif/ Adding structures of 2018556 via cif-deposit CGI script. |
2018556.cif |
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Users of the data should acknowledge the original authors of the
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