Information card for entry 7051146

Structure parameters

• Formula: C13 H11 N S Se
• Calculated formula: C13 H11 N S Se
• SMILES: [Se](c1c(SC)cnc2c1cccc2)CC#C
• Title of publication: A short C‒H···N hydrogen bond with a very strong IR spectroscopic effect
• Authors of publication: Boryczka, Stanisław; Rozenberg, Mark S.; Schreurs, Antoine M. M.; Kroon, Jan; Starikov, Evgeni B.; Steiner, Thomas
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 1111
• a: 8.6112 ± 0.0003 Å
• b: 8.8243 ± 0.0003 Å
• c: 9.2589 ± 0.0003 Å
• α: 75.17 ± 0.002°
• β: 71.033 ± 0.003°
• γ: 63.78 ± 0.002°
• Cell volume: 591.64 ± 0.04 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No