Information card for entry 7214510

Structure parameters

• Formula: C28 H16 Cl6 I2 N2 O2
• Calculated formula: C28 H16 Cl6 I2 N2 O2
• SMILES: IC#CCOc1c(Cl)cc(Cl)c(Cl)c1.IC#CCOc1c(Cl)cc(Cl)c(Cl)c1.n1ccc(cc1)c1ccncc1
• 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: 7.4865 ± 0.0014 Å
• b: 13.522 ± 0.003 Å
• c: 17.24 ± 0.003 Å
• α: 67.769 ± 0.009°
• β: 81.362 ± 0.009°
• γ: 79.166 ± 0.009°
• Cell volume: 1580.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No