Information card for entry 2108354

Structure parameters

• Formula: C36 H34 N6 O2 Se6
• Calculated formula: C36 H34 N6 O2 Se6
• SMILES: c1(c(C)c(c(c(c1C)C[Se]C#N)C)C[Se]C#N)C[Se]C#N.O=C1C=CC(=O)C=C1.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: 10.008 ± 0.002 Å
• b: 10.4345 ± 0.0019 Å
• c: 10.76 ± 0.002 Å
• α: 93.538 ± 0.005°
• β: 117.528 ± 0.005°
• γ: 95.282 ± 0.005°
• Cell volume: 985.3 ± 0.3 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: 0.1368
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No