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Information card for entry 1546434
Preview
Coordinates | 1546434.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H16 Br2 O2 |
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Calculated formula | C24 H16 Br2 O2 |
SMILES | Brc1c2ccc3ccc4c(c3c2c(OC)cc1)c1c(OC)ccc(c1cc4)Br |
Title of publication | Configurational Stability of [5]Helicenes. |
Authors of publication | Ravat, Prince; Hinkelmann, Rahel; Steinebrunner, David; Prescimone, Alessandro; Bodoky, Ina; Juríček, Michal |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 14 |
Pages of publication | 3707 - 3710 |
a | 10.6364 ± 0.001 Å |
b | 13.3605 ± 0.0013 Å |
c | 13.3662 ± 0.0012 Å |
α | 90° |
β | 91.547 ± 0.003° |
γ | 90° |
Cell volume | 1898.7 ± 0.3 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0209 |
Residual factor for significantly intense reflections | 0.0208 |
Weighted residual factors for all reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.0465 |
Weighted residual factors for all reflections included in the refinement | 0.0465 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.8945 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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