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Information card for entry 4300051
Preview
| Coordinates | 4300051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C36 H54 N8 |
|---|---|
| Calculated formula | C36 H54 N8 |
| SMILES | N12CCNCc3cccc(c3)CNCCN(CCNCc3cccc(CNCC1)c3)CCNCc1cccc(CNCC2)c1 |
| Title of publication | Binding Properties of Octaaminocryptands |
| Authors of publication | Françoise Arnaud-Neu; Saowarux Fuangswasdi; Beatrice Maubert; Jane Nelson; Vickie McKee |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 573 - 579 |
| a | 9.517 ± 0.001 Å |
| b | 15.584 ± 0.002 Å |
| c | 23.617 ± 0.004 Å |
| α | 90.73 ± 0.01° |
| β | 90.94 ± 0.01° |
| γ | 90.746 ± 0.007° |
| Cell volume | 3501.6 ± 0.8 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0965 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4300051.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4300051.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4300051.cif |
| 19560 | 2011-05-19 | cif/4: Updating files and SQL entries with data from Issue 3 of Inorg. Chem. 2000 |
4300051.cif |
| 1061 | 2010-03-31 | Fixing tags from unrecognised_tag.lst |
4300051.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4300051.cif |
| 936 | 2009-12-10 | cif/ Converting all simple fractions (such as 1/4) into decimal fractions (in case of 1/4 that would be 0.25). A shell script that was used for conversion (eval_numeric_fields.com) is also provided. One file (4/4300051.cif) was misinterpreted by the Perl's eval() function (due to completely crazy error in the CIF file, no problem with Perl), therefore it was corrected by hand. |
4300051.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4300051.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4300051.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4300051.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4300051.cif |
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Users of the data should acknowledge the original authors of the
structural data.