Information card for entry 7214512

Structure parameters

• Formula: C34 H44 Cl6 I3 N O2
• Calculated formula: C34 H44 Cl6 I3 N O2
• SMILES: C(#CCOc1cc(c(cc1Cl)Cl)Cl)I.[I-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(#CCOc1cc(c(cc1Cl)Cl)Cl)I
• 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: 8.9174 ± 0.0009 Å
• b: 15.2187 ± 0.0012 Å
• c: 31.429 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4265.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No