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Information card for entry 4500713
Preview
| Coordinates | 4500713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C29 H53 N5 |
|---|---|
| Calculated formula | C29 H53 N5 |
| SMILES | c1n(cc[n+]1CCCCCCCCCCCC)CCCCCCCCCCCC.C(#N)[N-]C#N |
| Title of publication | Solid-State Structures of Double-Long-Chain Imidazolium Ionic Liquids: Influence of Anion Shape on Cation Geometry and Crystal Packing |
| Authors of publication | Wang, Xinjiao; Vogel, Carola S.; Heinemann, Frank W.; Wasserscheid, Peter; Meyer, Karsten |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1974 |
| a | 7.2671 ± 0.0004 Å |
| b | 10.106 ± 0.0007 Å |
| c | 20.7305 ± 0.0007 Å |
| α | 101.009 ± 0.003° |
| β | 98.259 ± 0.006° |
| γ | 91.545 ± 0.006° |
| Cell volume | 1476.64 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4500713.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500713.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4500713.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500713.cif |
| 34597 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500713 via cif-deposit CGI script. |
4500713.cif |
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Users of the data should acknowledge the original authors of the
structural data.