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Information card for entry 4322435
Preview
| Coordinates | 4322435.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H84 Cl2 Li6 N4 O10 S2 |
|---|---|
| Calculated formula | C40 H84 Cl2 Li6 N4 O10 S2 |
| SMILES | S123[O]4[Li]5([O]6CCCC6)[Cl]6[Li]([O]1[Li]1([O]7[Li]6([O]6CCCC6)[N](S67[O]5[Li]([O]5CCCC5)(N6C(C)(C)C)[Cl]1[Li]4(N2C(C)(C)C)[O]1CCCC1)C(C)(C)C)[O]1CCCC1)([O]1CCCC1)N3C(C)(C)C |
| Title of publication | Template Effects of Lithium Salts on the Crystallization of Diazasulfates: X-ray Structures of {THF.Li2[O2S(NtBu)2]}8.2LiOH.2LiCl and {(THF.Li)2[O2S(NtBu)2].(THF)LiCl}2 |
| Authors of publication | Justin K. Brask; Tristram Chivers; Glenn P. A. Yap |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 5588 - 5592 |
| a | 11.583 ± 0.003 Å |
| b | 17.126 ± 0.005 Å |
| c | 13.891 ± 0.004 Å |
| α | 90° |
| β | 94.613 ± 0.004° |
| γ | 90° |
| Cell volume | 2746.6 ± 1.3 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.151 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4322435.cif |
| 179327 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/24. |
4322435.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322435.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322435.cif |
| 20707 | 2011-06-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4322435 via cif-deposit CGI script. |
4322435.cif |
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