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Information card for entry 2003713
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| Coordinates | 2003713.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)- 1-methylpiperidinium hydrogen malate |
|---|---|
| Formula | C23 H27 N O5 S |
| Calculated formula | C27 H32 N O10 S |
| Title of publication | 4-(9,10-Dihydro-4<i>H</i>-benzo[4,5]cyclohepta[1,2-<i>b</i>]thien-4-ylidene)-1-methylpiperidinium Hydrogen Malate |
| Authors of publication | Peeters, O. M.; Blaton, N. M.; De Ranter, C. J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1995 |
| Journal volume | 51 |
| Journal issue | 7 |
| Pages of publication | 1435 - 1438 |
| a | 9.973 ± 0.001 Å |
| b | 17.101 ± 0.002 Å |
| c | 25.496 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4348.3 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.1952 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections | 0.1411 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Goodness-of-fit parameter for all reflections | 1.136 |
| Goodness-of-fit parameter for significantly intense reflections | 1.415 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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