Information card for entry 4501209

Structure parameters

• Formula: C17 H12 F8 I4 N2 Se
• Calculated formula: C17 H12 F8 I4 N2 Se
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)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: 9.4954 ± 0.0003 Å
• b: 24.6517 ± 0.0008 Å
• c: 11.4085 ± 0.0004 Å
• α: 90°
• β: 103.24 ± 0.001°
• γ: 90°
• Cell volume: 2599.49 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No