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Information card for entry 1503249
Preview
Coordinates | 1503249.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H8 F16 |
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Calculated formula | C48 H8 F16 |
SMILES | Fc1cc2c3c4c5c6c7c8c4c(c4c(c8c8c(c7c7c(c6c6c(c5c2c(F)c1)c(F)c(F)c(F)c6F)c(F)cc(F)c7)cc(F)cc8F)c(F)c(F)c(F)c4F)c1c3cc(F)cc1F |
Title of publication | Unusual molecular conformations in fluorinated, contorted hexabenzocoronenes. |
Authors of publication | Loo, Yueh-Lin; Hiszpanski, Anna M.; Kim, Bumjung; Wei, Sujun; Chiu, Chien-Yang; Steigerwald, Michael L.; Nuckolls, Colin |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 21 |
Pages of publication | 4840 - 4843 |
a | 14.74 ± 0.002 Å |
b | 13.624 ± 0.002 Å |
c | 16.06 ± 0.003 Å |
α | 90° |
β | 99.116 ± 0.003° |
γ | 90° |
Cell volume | 3184.4 ± 0.9 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1838 |
Residual factor for significantly intense reflections | 0.0606 |
Weighted residual factors for significantly intense reflections | 0.1028 |
Weighted residual factors for all reflections included in the refinement | 0.1382 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1503249.html
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