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Information card for entry 4029033
Preview
Coordinates | 4029033.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C61 H65 N4 O8.5 |
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Calculated formula | C61 H65 N4 O8.5 |
Title of publication | Internal and External Stereoisomers of Squaraine Rotaxane Endoperoxide: Synthesis, Chemical Differences, and Structural Revision. |
Authors of publication | Collins, Carleton G.; Lee, Joshua M.; Oliver, Allen G.; Wiest, Olaf; Smith, Bradley D. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 3 |
Pages of publication | 1120 |
a | 19.0519 ± 0.0004 Å |
b | 16.3804 ± 0.0003 Å |
c | 15.9393 ± 0.0003 Å |
α | 90° |
β | 92.979 ± 0.001° |
γ | 90° |
Cell volume | 4967.58 ± 0.17 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
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 | 0.075 |
Residual factor for significantly intense reflections | 0.0584 |
Weighted residual factors for significantly intense reflections | 0.1571 |
Weighted residual factors for all reflections included in the refinement | 0.1708 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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structural data.