Information card for entry 7214513

Structure parameters

• Formula: C9 H4 Cl3 I O
• Calculated formula: C9 H4 Cl3 I O
• SMILES: IC#CCOc1c(Cl)cc(Cl)c(Cl)c1
• Title of publication: Polymorphs and co-crystals of haloprogin: an antifungal agent
• Authors of publication: Baldrighi, Michele; Bartesaghi, Davide; Cavallo, Gabriella; Chierotti, Michele R.; Gobetto, Roberto; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5897
• a: 22.173 ± 0.002 Å
• b: 7.687 ± 0.0007 Å
• c: 13.8308 ± 0.0013 Å
• α: 90°
• β: 109.181 ± 0.004°
• γ: 90°
• Cell volume: 2226.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No