Information card for entry 7228134

Structure parameters

• Formula: C18 H16 Cl2 N8 O2
• Calculated formula: C18 H16 Cl2 N8 O2
• SMILES: Clc1c(Cn2nc(C(=O)[O-])c3ccccc23)ccc(Cl)c1.[nH+]1c(nc(nc1N)N)N
• 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: 7.0752 ± 0.0004 Å
• b: 8.175 ± 0.0004 Å
• c: 16.8057 ± 0.001 Å
• α: 99.416 ± 0.005°
• β: 100.168 ± 0.005°
• γ: 94.778 ± 0.005°
• Cell volume: 937.56 ± 0.09 ų
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No