Information card for entry 7120440

Structure parameters

• Chemical name: 1,4-bis(selenocyanatomethyl)benzene, 4,4'-bipyridine
• Formula: C20 H16 N4 Se2
• Calculated formula: C20 H16 N4 Se2
• SMILES: c1c(ccc(c1)C[Se]C#N)C[Se]C#N.c1cc(c2ccncc2)ccn1
• Title of publication: Organic selenocyanates as strong and directional chalcogen bond donors for crystal engineering
• Authors of publication: Huynh, Huu-Tri; Jeannin, Olivier; Fourmigué, Marc
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 5.3962 ± 0.0004 Å
• b: 7.7356 ± 0.0006 Å
• c: 11.7477 ± 0.0009 Å
• α: 99.421 ± 0.003°
• β: 94.558 ± 0.002°
• γ: 104.661 ± 0.002°
• Cell volume: 464.25 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No