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Information card for entry 4105417
Preview
Coordinates | 4105417.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | SF21 N,N'-(isonicotinyl)hexanediamine, octanedioic acid |
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Formula | C26 H36 N4 O6 |
Calculated formula | C26 H36 N4 O6 |
SMILES | c1cc(ccn1)C(=O)NCCCCCCNC(=O)c1ccncc1.C(=O)(CCCCCCC(=O)O)O |
Title of publication | Using Cocrystals To Systematically Modulate Aqueous Solubility and Melting Behavior of an Anticancer Drug |
Authors of publication | Christer B. Aakeröy; Safiyyah Forbes; John Desper |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 17048 - 17049 |
a | 5.1392 ± 0.0005 Å |
b | 5.2412 ± 0.0005 Å |
c | 23.145 ± 0.002 Å |
α | 94.05 ± 0.003° |
β | 95.222 ± 0.002° |
γ | 91.277 ± 0.002° |
Cell volume | 619.03 ± 0.1 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 | 0.0424 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1137 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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