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Information card for entry 4519348
Preview
Coordinates | 4519348.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H14 Cl2 O2 |
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Calculated formula | C19 H14 Cl2 O2 |
Title of publication | Hybrid Synthetic and Computational Study of an Optimized, Solvent-Free Approach to Curcuminoids |
Authors of publication | Stepanova, Valeria A.; Guerrero, Andres; Schull, Cullen; Christensen, Joshua; Trudeau, Claire; Cook, Joshua; Wolmutt, Kyle; Blochwitz, Jordan; Ismail, Abdelrahman; West, Joseph K.; Wheaton, Amelia M.; Guzei, Ilia A.; Yao, Bin; Kubatova, Alena |
Journal of publication | ACS Omega |
Year of publication | 2022 |
Journal volume | 7 |
Journal issue | 8 |
Pages of publication | 7257 - 7277 |
a | 5.08 ± 0.0011 Å |
b | 27.367 ± 0.008 Å |
c | 5.5795 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 775.7 ± 0.3 Å3 |
Cell temperature | 100.01 K |
Ambient diffraction temperature | 100.01 K |
Number of distinct elements | 4 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 21 21 2 |
Hall space group symbol | P 2 2ab |
Residual factor for all reflections | 0.023 |
Residual factor for significantly intense reflections | 0.0226 |
Weighted residual factors for significantly intense reflections | 0.0607 |
Weighted residual factors for all reflections included in the refinement | 0.061 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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