Information card for entry 7210914

Structure parameters

• Formula: C13 H9 F4 I2 N O S
• Calculated formula: C13 H9 F4 I2 N O S
• SMILES: c1(c(c(c(c(c1F)F)I)F)F)I.c1(ccc(cc1)C)S(=O)N
• Title of publication: Co-crystallisation through halogen bonding with racemic or enantiopure sulfinamides
• Authors of publication: Eccles, Kevin S.; Morrison, Robin E.; Daly, Carla A.; O'Mahony, Graham E.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7571
• a: 8.867 ± 0.004 Å
• b: 6.102 ± 0.003 Å
• c: 15.553 ± 0.007 Å
• α: 90°
• β: 103.913 ± 0.011°
• γ: 90°
• Cell volume: 816.8 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No