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Information card for entry 7212758
Preview
Coordinates | 7212758.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | ARcc-1c-aa6 N-(5-bromo-2-pyridyl)propionamide, 3,4-Cl2-PhCOOH |
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Formula | C15 H13 Br Cl2 N2 O3 |
Calculated formula | C15 H13 Br Cl2 N2 O3 |
SMILES | Brc1ccc(nc1)NC(=O)CC.Clc1cc(ccc1Cl)C(=O)O |
Title of publication | Mapping out the synthetic landscape for re-crystallization, co-crystallization and salt formation |
Authors of publication | Aakeröy, Christer B.; Rajbanshi, Arbin; Li, Z. Jane; Desper, John |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 12 |
Pages of publication | 4231 |
a | 3.9019 ± 0.0002 Å |
b | 12.5454 ± 0.0008 Å |
c | 16.926 ± 0.001 Å |
α | 73.128 ± 0.003° |
β | 86.428 ± 0.003° |
γ | 85.881 ± 0.003° |
Cell volume | 790.08 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0295 |
Residual factor for significantly intense reflections | 0.025 |
Weighted residual factors for significantly intense reflections | 0.0652 |
Weighted residual factors for all reflections included in the refinement | 0.0674 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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