Information card for entry 1515700

Structure parameters

• Formula: C16 H16 Br N3 O
• Calculated formula: C16 H16 Br N3 O
• SMILES: [Br-].c1cc(C#N)ccc1Cn1c[n+](c2c1cccc2)C.O
• Title of publication: Novel benzyl-substituted N-heterocyclic carbene-silver acetate complexes: synthesis, cytotoxicity and antibacterial studies.
• Authors of publication: Patil, Siddappa; Deally, Anthony; Gleeson, Brendan; Müller-Bunz, Helge; Paradisi, Francesca; Tacke, Matthias
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 74 - 88
• a: 7.082 ± 0.0002 Å
• b: 15.9788 ± 0.0003 Å
• c: 13.7653 ± 0.0003 Å
• α: 90°
• β: 90.326 ± 0.002°
• γ: 90°
• Cell volume: 1557.68 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0317
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No