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Information card for entry 4029157
Preview
Coordinates | 4029157.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C20 H18 Cl F N12 |
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Calculated formula | C20 H18 Cl F N12 |
Title of publication | Synthesis, Resolution, Structure, and Racemization of Inherently Chiral 1,3-Alternate Azacalix[4]pyrimidines: Quantification of Conformation Mobility. |
Authors of publication | Li, Jiang-Tao; Wang, Li-Xia; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 5 |
Pages of publication | 2178 - 2188 |
a | 11.881 ± 0.002 Å |
b | 10.039 ± 0.002 Å |
c | 17.273 ± 0.004 Å |
α | 90° |
β | 91.42 ± 0.03° |
γ | 90° |
Cell volume | 2059.6 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0634 |
Residual factor for significantly intense reflections | 0.0548 |
Weighted residual factors for significantly intense reflections | 0.1696 |
Weighted residual factors for all reflections included in the refinement | 0.1946 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029157.cif |
178470 | 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 4/02/91. |
4029157.cif |
106734 | 2014-03-15 | cif/ Adding structures of 4029157 via cif-deposit CGI script. |
4029157.cif |
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Users of the data should acknowledge the original authors of the
structural data.