Information card for entry 7230119

Structure parameters

• Formula: C33 H39 N9 O4
• Calculated formula: C33 H39 N9 O4
• 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: 13.3968 ± 0.0008 Å
• b: 16.0797 ± 0.0006 Å
• c: 16.7219 ± 0.0008 Å
• α: 84.489 ± 0.004°
• β: 67.608 ± 0.005°
• γ: 82.921 ± 0.004°
• Cell volume: 3300.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.09
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No