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Information card for entry 4512318
Preview
Coordinates | 4512318.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H10 I8 N2 |
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Calculated formula | C10 H10 I8 N2 |
SMILES | [I+]([n]1ccccc1)[n]1ccccc1.II.I[I-]I.II |
Title of publication | Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues. |
Authors of publication | Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 12 |
Pages of publication | 6294 - 6301 |
a | 4.3576 ± 0.0001 Å |
b | 15.3233 ± 0.0002 Å |
c | 16.8802 ± 0.0002 Å |
α | 90° |
β | 91.7309 ± 0.001° |
γ | 90° |
Cell volume | 1126.62 ± 0.03 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0319 |
Residual factor for significantly intense reflections | 0.026 |
Weighted residual factors for all reflections | 0.0529 |
Weighted residual factors for significantly intense reflections | 0.0487 |
Weighted residual factors for all reflections included in the refinement | 0.0529 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9365 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | Synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4512318.html
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Users of the data should acknowledge the original authors of the
structural data.