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Information card for entry 1516473
Preview
Coordinates | 1516473.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H14 O |
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Calculated formula | C20 H14 O |
SMILES | o1c(c2ccccc2)c2c(c1c1ccccc1)cccc2 |
Title of publication | Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran |
Authors of publication | Ryerson, Joseph L.; Schrauben, Joel N.; Ferguson, Andrew J.; Sahoo, Subash Chandra; Naumov, Panče; Havlas, Zdenĕk; Michl, Josef; Nozik, Arthur J.; Johnson, Justin C. |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2014 |
Journal volume | 118 |
Journal issue | 23 |
Pages of publication | 12121 |
a | 12.998 ± 0.005 Å |
b | 5.59 ± 0.002 Å |
c | 20.271 ± 0.008 Å |
α | 90° |
β | 106.215 ± 0.009° |
γ | 90° |
Cell volume | 1414.3 ± 0.9 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 3 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/c 1 |
Hall space group symbol | -P 2yc |
Residual factor for all reflections | 0.0491 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0939 |
Weighted residual factors for all reflections included in the refinement | 0.1031 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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