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Information card for entry 7205675
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Coordinates | 7205675.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 2(1,5-bis(4-pyridyl)-1,4-pentadiene-3- one).2(methoxyresorcinol).(H2O) |
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Chemical name | 2(1,5-bis(4-pyridyl)-1,4-pentadiene-3-one).2(methoxyresorcinol).(H2O) |
Formula | C22 H21 N2 O4.25 |
Calculated formula | C22 H20 N2 O4 |
SMILES | O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.Oc1cc(OC)cc(O)c1 |
Title of publication | Solid state double [2 + 2] photochemical reactions in the co-crystal forms of 1,5-bis(4-pyridyl)-1,4-pentadiene-3-one: establishing mechanism using single crystal X-ray, UV and 1H NMR |
Authors of publication | Santra, Ramkinkar; Biradha, Kumar |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 9 |
Pages of publication | 3246 |
a | 12.091 ± 0.002 Å |
b | 14.993 ± 0.003 Å |
c | 22.115 ± 0.004 Å |
α | 90° |
β | 97.25 ± 0.005° |
γ | 90° |
Cell volume | 3977 ± 1.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1168 |
Residual factor for significantly intense reflections | 0.0808 |
Weighted residual factors for significantly intense reflections | 0.2041 |
Weighted residual factors for all reflections included in the refinement | 0.2245 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.364 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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