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Information card for entry 2242747
Preview
Coordinates | 2242747.cif |
---|---|
Structure factors | 2242747.hkl |
Original IUCr paper | HTML |
Chemical name | 5,5'-(Propane-2,2-diyl)bis(2-hydroxybenzaldehyde) |
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Formula | C17 H16 O4 |
Calculated formula | C17 H16 O4 |
SMILES | O=Cc1c(O)ccc(C(C)(C)c2ccc(O)c(c2)C=O)c1 |
Title of publication | Synthesis and crystal structures of 5,5'-(propane-2,2-diyl)bis(2-hydroxybenzaldehyde) and 5,5'-(propane-2,2-diyl)bis(2-hydroxyisophthalaldehyde) |
Authors of publication | Sausa, Rosario C.; Lastovickova, Dominika N.; La Scala, John J. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 12 |
Pages of publication | 1872 - 1877 |
a | 16.6108 ± 0.0006 Å |
b | 12.0803 ± 0.0006 Å |
c | 7.0946 ± 0.0004 Å |
α | 90° |
β | 90.396 ± 0.004° |
γ | 90° |
Cell volume | 1423.59 ± 0.12 Å3 |
Cell temperature | 298 ± 0.1 K |
Ambient diffraction temperature | 298 ± 0.1 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0651 |
Residual factor for significantly intense reflections | 0.0507 |
Weighted residual factors for significantly intense reflections | 0.1155 |
Weighted residual factors for all reflections included in the refinement | 0.1222 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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212134 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 2242747, 2242748 via cif-deposit CGI script. |
2242747.cif 2242747.hkl |
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