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Information card for entry 7230115
Preview
Coordinates | 7230115.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H46 N8 O6 |
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Calculated formula | C32 H46 N8 O6 |
SMILES | O=C(NNC(=O)NC(c1cccc(C(NC(=O)NNC(=O)c2ccncc2)(C)C)c1)(C)C)c1ccncc1.OC(C)C.OC(C)C |
Title of publication | Tailored supramolecular gel and microemulsion crystallization strategies ‒ is isoniazid really monomorphic? |
Authors of publication | Kennedy, Stuart R.; Jones, Christopher D.; Yufit, Dmitry S.; Nicholson, Catherine E.; Cooper, Sharon J.; Steed, Jonathan W. |
Journal of publication | CrystEngComm |
Year of publication | 2018 |
Journal volume | 20 |
Journal issue | 10 |
Pages of publication | 1390 |
a | 17.306 ± 0.002 Å |
b | 16.8727 ± 0.0019 Å |
c | 23.268 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6794.2 ± 1.4 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1801 |
Residual factor for significantly intense reflections | 0.0868 |
Weighted residual factors for significantly intense reflections | 0.1733 |
Weighted residual factors for all reflections included in the refinement | 0.2169 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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