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Information card for entry 4511593
Preview
Coordinates | 4511593.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4-Chlorophenylboronic acid-4,4'-bipyridyl-hydrate complex |
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Formula | C16 H16 B Cl N2 O3 |
Calculated formula | C16 H16 B Cl N2 O3 |
SMILES | Clc1ccc(B(O)O)cc1.n1ccc(c2ccncc2)cc1.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 | 12.606 ± 0.005 Å |
b | 6.878 ± 0.003 Å |
c | 18.873 ± 0.008 Å |
α | 90° |
β | 102.793 ± 0.007° |
γ | 90° |
Cell volume | 1595.7 ± 1.2 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0687 |
Residual factor for significantly intense reflections | 0.0566 |
Weighted residual factors for significantly intense reflections | 0.143 |
Weighted residual factors for all reflections included in the refinement | 0.1562 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179662 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511593.cif |
122830 | 2014-09-06 | cif/ Updating files of 4511578, 4511579, 4511580, 4511581, 4511582, 4511583, 4511584, 4511585, 4511586, 4511587, 4511588, 4511589, 4511590, 4511591, 4511592, 4511593, 4511594 Original log message: Adding full bibliography for 4511578--4511594.cif. |
4511593.cif |
119771 | 2014-07-09 | cif/ Adding structures of 4511593 via cif-deposit CGI script. |
4511593.cif |
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Users of the data should acknowledge the original authors of the
structural data.