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Information card for entry 7032100
Preview
Coordinates | 7032100.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H10 Br2 N2 O |
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Calculated formula | C13 H10 Br2 N2 O |
SMILES | c1(ccc(cc1)NC(=O)Nc1ccc(cc1)Br)Br |
Title of publication | Hydrogen and halogen bonding in a concerted act of anion recognition: F(-) induced atmospheric CO2 uptake by an iodophenyl functionalized simple urea receptor. |
Authors of publication | Chutia, R.; Das, G. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2014 |
Journal volume | 43 |
Journal issue | 41 |
Pages of publication | 15628 - 15637 |
a | 28.0636 ± 0.0016 Å |
b | 4.6085 ± 0.0003 Å |
c | 10.0857 ± 0.0006 Å |
α | 90° |
β | 95.469 ± 0.004° |
γ | 90° |
Cell volume | 1298.46 ± 0.14 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0697 |
Residual factor for significantly intense reflections | 0.0377 |
Weighted residual factors for significantly intense reflections | 0.1119 |
Weighted residual factors for all reflections included in the refinement | 0.1397 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
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/7032100.html
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Users of the data should acknowledge the original authors of the
structural data.