Information card for entry 7060095

Structure parameters

• Formula: C38 H37 Br N2 O0.5 P Se2
• Calculated formula: C38 H37 Br N2 O0.5 P Se2
• Title of publication: Chalcogen bonding interactions in chelating, chiral bis(selenocyanates)
• Authors of publication: Huynh, Huu-Tri; Jeannin, Olivier; Aubert, Emmanuel; Espinosa, Enrique; Fourmigué, Marc
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 76 - 84
• a: 9.3752 ± 0.0005 Å
• b: 13.5967 ± 0.0006 Å
• c: 14.35 ± 0.0007 Å
• α: 82.051 ± 0.002°
• β: 87.549 ± 0.002°
• γ: 83.173 ± 0.002°
• Cell volume: 1798.15 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No