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Information card for entry 4022537
Preview
| Coordinates | 4022537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | calixarene |
|---|---|
| Formula | C30 H31 F3 O5 |
| Calculated formula | C30 H31 F3 O5 |
| Title of publication | A Conformationally Flexible Tetrahydroxycalix[4]arene Adopting the Unusual 1,3-Alternate Conformation |
| Authors of publication | Noa Seri; Samah Simaan; Mark Botoshansky; Menahem Kaftory; Silvio E. Biali |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 7140 - 7142 |
| a | 20.437 ± 0.004 Å |
| b | 20.437 ± 0.0004 Å |
| c | 16.81 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7021 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 80 |
| Hermann-Mauguin space group symbol | I 41 |
| Hall space group symbol | I 4bw |
| Residual factor for all reflections | 0.255 |
| Residual factor for significantly intense reflections | 0.1638 |
| Weighted residual factors for significantly intense reflections | 0.3796 |
| Weighted residual factors for all reflections included in the refinement | 0.4081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178404 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/25. |
4022537.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022537.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022537.cif |
| 31986 | 2012-01-04 | cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0 |
4022537.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. |
4022537.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. |
4022537.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022537.cif |
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