Information card for entry 7210913

Structure parameters

• Formula: C34 H36 F4 I2 N4 O4 S4
• Calculated formula: C34 H36 F4 I2 N4 O4 S4
• SMILES: c1(c(c(F)c(c(c1F)F)I)F)I.c1(ccc(cc1)C)S(N)=O.c1(ccc(cc1)C)S(N)=O.c1(ccc(cc1)C)S(N)=O.c1(ccc(cc1)C)S(N)=O
• 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: 5.1527 ± 0.0006 Å
• b: 12.1505 ± 0.0016 Å
• c: 16.292 ± 0.002 Å
• α: 84.04 ± 0.004°
• β: 88.391 ± 0.004°
• γ: 78.975 ± 0.004°
• Cell volume: 995.7 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No