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Information card for entry 2227736
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| Coordinates | 2227736.cif |
|---|---|
| Structure factors | 2227736.hkl |
| Original IUCr paper | HTML |
| Common name | 9-<i>O</i>-Ethylberberrubinium iodide monohydrate |
|---|---|
| Chemical name | 9-ethoxy-10-methoxy-5,6-dihydro-1,3-dioxolo[4,5-<i>g</i>]isoquinolino[3,2-\ <i>a</i>]isoquinolin-7-ium iodide monohydrate |
| Formula | C42 H42 I2 N2 O9 |
| Calculated formula | C42 H42 I2 N2 O9 |
| Title of publication | 9-<i>O</i>-Ethylberberrubinium iodide monohydrate |
| Authors of publication | Grundt, Peter; Pernat, Jennifer; Krivogorsky, Bogdana; Halverson, Melanie A.; Berry, Steven M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2585 - o2586 |
| a | 11.036 ± 0.003 Å |
| b | 13.449 ± 0.004 Å |
| c | 14.086 ± 0.004 Å |
| α | 80.442 ± 0.006° |
| β | 71.121 ± 0.005° |
| γ | 76.875 ± 0.005° |
| Cell volume | 1916.8 ± 0.9 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.0901 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections | 0.1947 |
| Weighted residual factors for significantly intense reflections | 0.1569 |
| Weighted residual factors for all reflections included in the refinement | 0.1947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9565 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/77. |
2227736.cif 2227736.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227736.cif 2227736.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227736.cif 2227736.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. | 2227736.cif 2227736.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227736.cif 2227736.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227736.cif 2227736.hkl |
| 4773 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227736 via cif-deposit CGI script. |
2227736.cif |
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Users of the data should acknowledge the original authors of the
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