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Information card for entry 7052513
Preview
| Coordinates | 7052513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H29 Cl N2 O10 |
|---|---|
| Calculated formula | C23 H29 Cl N2 O10 |
| SMILES | C1COCCOc2ccccc2OCCOCCOc2ccccc2O1.c1[nH]cc[nH+]1.[O-]Cl(=O)(=O)=O |
| Title of publication | Complexation of planar, organic, five-membered cations with crown ethers |
| Authors of publication | Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2000 |
| Journal volume | 24 |
| Journal issue | 1 |
| Pages of publication | 47 - 52 |
| a | 17.802 ± 0.004 Å |
| b | 14.255 ± 0.004 Å |
| c | 12.199 ± 0.003 Å |
| α | 90° |
| β | 129.34 ± 0.01° |
| γ | 90° |
| Cell volume | 2394.2 ± 1.1 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210947 (current) | 2018-09-14 | cif/7/05/ Updating bibliography in entries 7051235-7051239, 7052513-7052514. |
7052513.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052513.cif |
| 180079 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/25. |
7052513.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052513.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052513.cif |
| 3920 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7052513 via cif-deposit CGI script. |
7052513.cif |
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