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Information card for entry 7102138
Preview
| Coordinates | 7102138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C37 H38 Cl2 N6 O3 |
|---|---|
| Calculated formula | C37 H38 Cl2 N6 O3 |
| SMILES | O(c1ccc2c(CN3c4c(CN2C3)c2N3CN(Cc2c2N5CN(Cc42)c2c(C5)cc(OC)cc2)c2c(C3)cc(OC)cc2)c1)C.ClCCl |
| Title of publication | calix-Tris-Tröger's bases ‒ a new cavitand family |
| Authors of publication | Valík, Martin; Čejka, Jan; Havlík, Martin; Král, Vladimír; Dolenský, Bohumil |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2007 |
| Journal issue | 37 |
| Pages of publication | 3835 - 3837 |
| a | 12.4021 ± 0.0007 Å |
| b | 15.2809 ± 0.0009 Å |
| c | 18.0755 ± 0.001 Å |
| α | 79.27 ± 0.005° |
| β | 88.365 ± 0.004° |
| γ | 79.061 ± 0.005° |
| Cell volume | 3304.4 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1407 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210749 (current) | 2018-09-10 | cif/7/ Updating bibliography in entries 7102138-7102139, 7113247-7113248. Marking entries 7113247-7113248 as duplicates of entries 7102138-7102139. |
7102138.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. |
7102138.cif |
| 180123 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/21. |
7102138.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7102138.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7102138.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7102138.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. |
7102138.cif |
| 403 | 2008-06-25 | Comitting the Chem-Comm-2007/ CIF files with extracted structural data. |
7102138.cif |
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