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Information card for entry 4511581
Preview
Coordinates | 4511581.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H24 B I N4 O3 |
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Calculated formula | C30 H24 B I N4 O3 |
SMILES | c12ccccc1nc1ccccc1n2.c12ccccc1nc1ccccc1n2.B(c1ccc(cc1)I)(O)O.O |
Title of publication | Molecular Complexes of 4-Halophenylboronic Acids: A Systematic Exploration of Isostructurality and Structural Landscape |
Authors of publication | SeethaLekshmi, Sunil; Varughese, Sunil; Giri, Lopamudra; Pedireddi, V. R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 8 |
Pages of publication | 4143 |
a | 8.996 ± 0.005 Å |
b | 12.502 ± 0.006 Å |
c | 14.051 ± 0.007 Å |
α | 109.397 ± 0.004° |
β | 94.074 ± 0.006° |
γ | 110.188 ± 0.006° |
Cell volume | 1367.9 ± 1.2 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0501 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for significantly intense reflections | 0.0896 |
Weighted residual factors for all reflections included in the refinement | 0.094 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4511581.html
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Users of the data should acknowledge the original authors of the
structural data.