Information card for entry 7228129

Structure parameters

• Formula: C36 H39 Cl3 F N3 O7
• Calculated formula: C36 H39 Cl3 F N3 O7
• Title of publication: Novel solid forms of lonidamine: crystal structures and physicochemical properties
• Authors of publication: Mapp, Lucy K.; Coles, Simon; Aitipamula, Srinivasulu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 16.8612 ± 0.0005 Å
• b: 10.8847 ± 0.0003 Å
• c: 39.3807 ± 0.0011 Å
• α: 90°
• β: 101.781 ± 0.003°
• γ: 90°
• Cell volume: 7075.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No