Information card for entry 7058240

Structure parameters

• Common name: selenocyanate
• Chemical name: 1-(selenocyanatomethyl)benzene
• Formula: C8 H7 N Se
• Calculated formula: C8 H7 N Se
• Title of publication: Pronounced activity of aromatic selenocyanates against multidrug resistant ESKAPE bacteria
• Authors of publication: Nasim, Muhammad Jawad; Witek, Karolina; Kincses, Annamária; Abdin, Ahmad Yaman; Żesławska, Ewa; Marć, Małgorzata Anna; Gajdács, Márió; Spengler, Gabriella; Nitek, Wojciech; Latacz, Gniewomir; Karczewska, Elżbieta; Kieć-Kononowicz, Katarzyna; Handzlik, Jadwiga; Jacob, Claus
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 15
• Pages of publication: 6021
• a: 5.988 ± 0.0001 Å
• b: 7.444 ± 0.0002 Å
• c: 17.488 ± 0.0005 Å
• α: 90°
• β: 96.277 ± 0.002°
• γ: 90°
• Cell volume: 774.85 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for significantly intense reflections: 18.73
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No