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Information card for entry 2239605
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| Coordinates | 2239605.cif |
|---|---|
| Structure factors | 2239605.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,8-Diazabicyclo[5.4.0]undec-7-en-8-ium bromido(phthalocyaninato)zincate |
|---|---|
| Formula | C41 H33 Br N10 Zn |
| Calculated formula | C41 H33 Br N10 Zn |
| SMILES | [Zn]123(Br)[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61.N12CCC[NH+]=C1CCCCC2 |
| Title of publication | 1,8-Diazabicyclo[5.4.0]undec-7-en-8-ium bromido(phthalocyaninato)zincate |
| Authors of publication | Przybył, Bartosz; Janczak, Jan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | m231 - m232 |
| a | 12.4336 ± 0.0008 Å |
| b | 22.9278 ± 0.0016 Å |
| c | 13.3267 ± 0.0009 Å |
| α | 90° |
| β | 113.266 ± 0.004° |
| γ | 90° |
| Cell volume | 3490.2 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1124 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239605.cif 2239605.hkl |
| 181315 | 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 2/23/96. |
2239605.cif 2239605.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. |
2239605.cif 2239605.hkl |
| 114425 | 2014-05-24 | cif/ hkl/ Adding structures of 2239605 via cif-deposit CGI script. |
2239605.cif 2239605.hkl |
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Users of the data should acknowledge the original authors of the
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