Information card for entry 7230116

Structure parameters

• Formula: C38 H50 N8 O6
• Calculated formula: C38 H50 N8 O6
• 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: 16.641 ± 0.003 Å
• b: 16.911 ± 0.003 Å
• c: 26.532 ± 0.004 Å
• α: 90°
• β: 92.145 ± 0.005°
• γ: 90°
• Cell volume: 7461 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1789
• Residual factor for significantly intense reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.2607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No