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Information card for entry 2234766
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| Coordinates | 2234766.cif |
|---|---|
| Structure factors | 2234766.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13- benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium) chloroform disolvate |
|---|---|
| Formula | C44 H70 Cl6 N10 Na2 O12 |
| Calculated formula | C44 H70 Cl6 N10 Na2 O12 |
| SMILES | C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Na]12345(N=N#N)[O]=C(NCCCCCC)Nc6ccc7c(c6)[O]6CC[O]8CC[O]9CC[O]%10CC[O]7[Na]689%10(N=N#N)[O]=C(NCCCCCC)Nc6ccc7c(c6)[O]1CC[O]2CC[O]3CC[O]4CC[O]57 |
| Title of publication | Bis[μ-1-hexyl-3-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)urea]bis(azidosodium) chloroform disolvate |
| Authors of publication | Gilles, Arnaud; Barboiu, Mihail; Legrand, Yves-Marie; van der Lee, Arie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m609 - m610 |
| a | 7.8168 ± 0.0003 Å |
| b | 9.9342 ± 0.0003 Å |
| c | 18.5202 ± 0.0007 Å |
| α | 82.32 ± 0.003° |
| β | 83.459 ± 0.003° |
| γ | 87.784 ± 0.003° |
| Cell volume | 1415.58 ± 0.09 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for all reflections | 0.1141 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181269 (current) | 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 2/23/47. |
2234766.cif 2234766.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. |
2234766.cif 2234766.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234766.cif 2234766.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. | 2234766.cif 2234766.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234766.cif 2234766.hkl |
| 60266 | 2012-06-14 | cif/ Adding structures of 2234766 via cif-deposit CGI script. |
2234766.cif |
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Users of the data should acknowledge the original authors of the
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