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Information card for entry 2230665
Preview
| Coordinates | 2230665.cif |
|---|---|
| Structure factors | 2230665.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Cyclobenzaprinium salicylate |
|---|---|
| Chemical name | 3-(5<i>H</i>-Dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ylidene)- <i>N</i>,<i>N</i>-dimethyl-1-propanaminium 2-hydroxybenzoate |
| Formula | C27 H27 N O3 |
| Calculated formula | C27 H27 N O3 |
| SMILES | [NH+](CC/C=C1\c2ccccc2C=Cc2ccccc12)(C)C.[O-]C(=O)c1ccccc1O |
| Title of publication | Cyclobenzaprinium salicylate |
| Authors of publication | Fun, Hoong-Kun; Yeap, Chin Sing; Siddegowda, M. S.; Yathirajan, H. S.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1584 |
| a | 7.47 ± 0.0008 Å |
| b | 10.8408 ± 0.0012 Å |
| c | 14.9724 ± 0.0016 Å |
| α | 76.073 ± 0.002° |
| β | 77.357 ± 0.001° |
| γ | 72.574 ± 0.002° |
| Cell volume | 1108.6 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0764 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| 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 |
|---|---|---|---|
| 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. |
2230665.cif 2230665.hkl |
| 181228 | 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 2/23/06. |
2230665.cif 2230665.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. |
2230665.cif 2230665.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230665.cif 2230665.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. | 2230665.cif 2230665.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230665.cif 2230665.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230665.cif 2230665.hkl |
| 22980 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230665 via cif-deposit CGI script. |
2230665.cif |
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Users of the data should acknowledge the original authors of the
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