Information card for entry 7154862

Structure parameters

• Common name: Imidacloprid-olefin
• Formula: C9 H8 Cl N5 O2
• Calculated formula: C9 H8 Cl N5 O2
• SMILES: C1(/NC=CN1Cc1ccc(nc1)Cl)=N/N(=O)=O
• Title of publication: Structure of olefin-imidacloprid and gas-phase fragmentation chemistry of its protonated form.
• Authors of publication: Fusetto, Roberto; White, Jonathan M.; Hutton, Craig A.; O'Hair, Richard A J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1715 - 1726
• a: 4.7377 ± 0.0005 Å
• b: 21.5338 ± 0.0019 Å
• c: 10.5144 ± 0.0008 Å
• α: 90°
• β: 101.413 ± 0.009°
• γ: 90°
• Cell volume: 1051.48 ± 0.17 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No