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Information card for entry 7219671
Preview
Coordinates | 7219671.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,4-Bis[di(pyrid-2-yl)hydroxymethyl]benzene |
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Formula | C28 H22 N4 O2 |
Calculated formula | C28 H22 N4 O2 |
SMILES | c1(ccccn1)C(c1ccccn1)(O)c1ccc(C(c2ccccn2)(c2ccccn2)O)cc1 |
Title of publication | Crystalline inclusion properties of new pyridine and thiophene modified wheel-and-axle diol hosts |
Authors of publication | Katzsch, Felix; Weber, Edwin |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 13 |
Pages of publication | 2737 |
a | 8.1184 ± 0.0002 Å |
b | 9.9587 ± 0.0003 Å |
c | 10.905 ± 0.0003 Å |
α | 106.597 ± 0.002° |
β | 108.702 ± 0.001° |
γ | 100.101 ± 0.002° |
Cell volume | 764.91 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0449 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.1199 |
Weighted residual factors for all reflections included in the refinement | 0.1237 |
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 | No |
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