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Information card for entry 4319168
Preview
| Coordinates | 4319168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H120 Al2 N8 Na2 O21 S4 |
|---|---|
| Calculated formula | C88 H120 Al2 N8 Na2 O21 S4 |
| SMILES | N1(S2(=[O][Na]3456([O]=2)[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC2)N([Al]231N(S(=O)(=[O]2)N([Al]12(N(S(=[O]4)(=[O][Na]45678[O](CC[O]59)CC[O]6CC[O]8CC[O]7CC9)N1Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)S(=O)(=[O]2)N3Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.C1CCCO1.C1CCCO1.O1CCCC1 |
| Title of publication | Tetraaza Analogues of Lithium and Sodium Alums: Synthesis and X-ray Structures of the Single Strand Polymer [Li(THF)2{Al[SO2(NtBu)2]2}]∞and the Contact Ion Pairs [Na(15-crown-5)][Al{SO2(NtBu)2}2] and {[Na(15-crown-5)][O2S(μ-NBn)2Al(μ-NBnSO2NBn)]}2 |
| Authors of publication | Pierre Blais; Justin K. Brask; Tristram Chivers; Gabriele Schatte |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 384 - 388 |
| a | 12.7237 ± 0.0011 Å |
| b | 14.0108 ± 0.0013 Å |
| c | 16.205 ± 0.0014 Å |
| α | 110.351 ± 0.0016° |
| β | 111.538 ± 0.002° |
| γ | 97.3496 ± 0.0017° |
| Cell volume | 2408.8 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179271 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91. |
4319168.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319168.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319168.cif |
| 15900 | 2011-03-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4319168 via cif-deposit CGI script. |
4319168.cif |
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