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Information card for entry 4507413
Preview
Coordinates | 4507413.cif |
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Original paper (by DOI) | HTML |
Common name | sulfadiazine 1,2-bis(4-pyridyl)acetylene |
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Formula | C16 H14 N5 O2 S |
Calculated formula | C16 H14 N5 O2 S |
Title of publication | Supramolecular Complexes of Sulfadiazine and Pyridines: Reconfigurable Exteriors and Chameleon-like Behavior of Tautomers at the Co-Crystal‒Salt Boundary |
Authors of publication | Elacqua, Elizabeth; Bučar, Dejan-Krešimir; Henry, Rodger F.; Zhang, Geoff G. Z.; MacGillivray, Leonard R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 1 |
Pages of publication | 393 |
a | 5.734 ± 0.003 Å |
b | 8.057 ± 0.004 Å |
c | 18.163 ± 0.01 Å |
α | 78.438 ± 0.007° |
β | 81.646 ± 0.008° |
γ | 77.011 ± 0.007° |
Cell volume | 796.6 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0674 |
Residual factor for significantly intense reflections | 0.0495 |
Weighted residual factors for significantly intense reflections | 0.1315 |
Weighted residual factors for all reflections included in the refinement | 0.1545 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.863 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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