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Information card for entry 7212756
Preview
Coordinates | 7212756.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | AR-cc-1a-1 2-amino-5-bromopyridine, 4-NC-PhCOOH |
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Formula | C13 H10 Br N3 O2 |
Calculated formula | C13 H10 Br N3 O2 |
SMILES | Brc1ccc([nH+]c1)N.c1(C(=O)[O-])ccc(cc1)C#N |
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 | 12.3903 ± 0.0008 Å |
b | 5.6871 ± 0.0003 Å |
c | 18.029 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1270.41 ± 0.13 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0409 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0735 |
Weighted residual factors for all reflections included in the refinement | 0.0756 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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