Information card for entry 4501210

Structure parameters

• Formula: C17 H12 F8 I4 N2 Se
• Calculated formula: C17 H12 F8 I4 N2 Se
• SMILES: Fc1c(I)c(I)c(F)c(F)c1F.Fc1c(I)c(I)c(F)c(F)c1F.N#C[Se-].[N+](C)(C)(C)C
• 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: 8.7214 ± 0.0007 Å
• b: 11.0795 ± 0.0009 Å
• c: 13.4793 ± 0.0011 Å
• α: 93.753 ± 0.004°
• β: 90.429 ± 0.004°
• γ: 97.315 ± 0.004°
• Cell volume: 1288.95 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0255
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No