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Information card for entry 1540452
Preview
Coordinates | 1540452.cif |
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Original paper (by DOI) | HTML |
Chemical name | Adduct of N-methylimidazole and 5-methyl-2-phenylbenzo[d][1,3,2]dioxaborole |
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Formula | C24 H25 B N2 O2 |
Calculated formula | C24 H25 B N2 O2 |
SMILES | O1c2ccc(cc2O[B@]1([n]1ccn(c1)C)c1ccccc1)C.c1(ccccc1)C |
Title of publication | Supramolecular gels based on boronate esters and imidazolyl donors. |
Authors of publication | Luisier, N.; Scopelliti, R.; Severin, K. |
Journal of publication | Soft matter |
Year of publication | 2016 |
Journal volume | 12 |
Journal issue | 2 |
Pages of publication | 588 - 593 |
a | 6.0264 ± 0.0004 Å |
b | 14.0749 ± 0.0012 Å |
c | 12.3126 ± 0.001 Å |
α | 90° |
β | 94.934 ± 0.006° |
γ | 90° |
Cell volume | 1040.5 ± 0.14 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0561 |
Residual factor for significantly intense reflections | 0.043 |
Weighted residual factors for significantly intense reflections | 0.0931 |
Weighted residual factors for all reflections included in the refinement | 0.1008 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1540452.html
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