Information card for entry 2108355

Structure parameters

• Formula: C36 H34 N8 O4 Se6
• Calculated formula: C36 H34 N8 O4 Se6
• SMILES: c1(c(c(c(c(c1C)C[Se]C#N)C)C[Se]C#N)C)C[Se]C#N.N(=O)(=O)c1ccc(N(=O)=O)cc1.c1(c(c(c(c(c1C)C[Se]C#N)C)C[Se]C#N)C)C[Se]C#N
• Title of publication: Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs
• Authors of publication: Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 34 - 38
• a: 10.187 ± 0.003 Å
• b: 10.415 ± 0.002 Å
• c: 11.232 ± 0.003 Å
• α: 75.891 ± 0.008°
• β: 82.213 ± 0.009°
• γ: 61.753 ± 0.008°
• Cell volume: 1017.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No