Information card for entry 4501208

Structure parameters

• Formula: C17 H12 F8 I4 N2 S
• Calculated formula: C17 H12 F8 I4 N2 S
• Title of publication: Multinuclear Solid-State Magnetic Resonance and X-ray Diffraction Study of Some Thiocyanate and Selenocyanate Complexes Exhibiting Halogen Bonding
• Authors of publication: Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 4984
• a: 12.2784 ± 0.0003 Å
• b: 9.0581 ± 0.0003 Å
• c: 23.5345 ± 0.0006 Å
• α: 90°
• β: 94.268 ± 0.002°
• γ: 90°
• Cell volume: 2610.22 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No