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Information card for entry 2241582
Preview
| Coordinates | 2241582.cif |
|---|---|
| Structure factors | 2241582.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(benzyltrimethylazanium) bis[(4<i>SR</i>,12<i>SR</i>,18<i>RS</i>,26<i>RS</i>)-4,18,26-trihydroxy-12-oxido-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione] sesquihydrate |
|---|---|
| Formula | C68 H61 N2 O17.5 |
| Calculated formula | C68 H61 N2 O17.5 |
| Title of publication | Bis(benzyltrimethylammonium) bis[(4<i>SR</i>,12<i>SR</i>,18<i>RS</i>,26<i>RS</i>)-4,18,26-trihydroxy-12-oxido-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione] sesquihydrate: dimeric structure formation <i>via</i> [O—H—O]^{-^} <i>negative charge-assisted hydrogen bonds ({‒</i>CAHB)} with benzyltrimethylammonium counter-ions |
| Authors of publication | Bengiat, Ravell; Gil, Maayan; Klein, Asne; Bogoslavsky, Benny; Cohen, Shmuel; Almog, Joseph |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 399 - 402 |
| a | 10.934 ± 0.002 Å |
| b | 11.088 ± 0.002 Å |
| c | 12.402 ± 0.002 Å |
| α | 102.873 ± 0.003° |
| β | 106.083 ± 0.003° |
| γ | 95.548 ± 0.003° |
| Cell volume | 1388.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241582.cif 2241582.hkl |
| 176877 | 2016-02-25 | cif/ hkl/ Adding structures of 2241582 via cif-deposit CGI script. |
2241582.cif 2241582.hkl |
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