Information card for entry 7707654

Structure parameters

• Formula: C7 H7 Br N2 Se
• Calculated formula: C7 H7 Br N2 Se
• Title of publication: Novel cationic 1,2,4-selenadiazoles: synthesis via addition of 2-pyridylselenyl halides to unactivated nitriles, structures and four-center SeN contacts.
• Authors of publication: Khrustalev, Victor N.; Grishina, Maria M.; Matsulevich, Zhanna V.; Lukiyanova, Julia M.; Borisova, Galina N.; Osmanov, Vladimir K.; Novikov, Alexander S.; Kirichuk, Anatoly A.; Borisov, Alexander V.; Solari, Euro; Tskhovrebov, Alexander G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 31
• Pages of publication: 10689 - 10691
• a: 7.103 ± 0.0005 Å
• b: 9.6595 ± 0.0007 Å
• c: 12.7813 ± 0.0009 Å
• α: 90°
• β: 98.099 ± 0.002°
• γ: 90°
• Cell volume: 868.2 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No