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Information card for entry 7214407
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Coordinates | 7214407.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | SF 312 (4-pyridyl)-CONH-(CH2)4-NHCO-(4-pyridyl), HOOC-(CH2)4-COOH |
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Formula | C22 H28 N4 O6 |
Calculated formula | C22 H28 N4 O6 |
SMILES | c1cc(ccn1)C(=O)NCCCCNC(=O)c1ccncc1.C(=O)(CCCCC(=O)O)O |
Title of publication | Altering physical properties of pharmaceutical co-crystals in a systematic manner |
Authors of publication | Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 26 |
Pages of publication | 5870 |
a | 5.116 ± 0.0004 Å |
b | 5.1957 ± 0.0004 Å |
c | 19.5042 ± 0.0016 Å |
α | 90.704 ± 0.002° |
β | 93.362 ± 0.002° |
γ | 91.346 ± 0.002° |
Cell volume | 517.36 ± 0.07 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0437 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.1069 |
Weighted residual factors for all reflections included in the refinement | 0.1132 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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