Information card for entry 4073282

Structure parameters

• Chemical name: 1-(2-hydroxy-5-nitrobenzyl)piperidinium bromide
• Formula: C12 H17 Br N2 O3
• Calculated formula: C12 H17 Br N2 O3
• SMILES: [Br-].Oc1c(C[NH+]2CCCCC2)cc(N(=O)=O)cc1
• Title of publication: Ruthenium Alkylidene Complexes of Chelating Amine Ligands
• Authors of publication: Occhipinti, Giovanni; Bjørsvik, Hans-René; Törnroos, Karl Wilhelm; Jensen, Vidar R.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 5803
• a: 7.4854 ± 0.0003 Å
• b: 17.2911 ± 0.0006 Å
• c: 10.3006 ± 0.0004 Å
• α: 90°
• β: 101.464 ± 0.001°
• γ: 90°
• Cell volume: 1306.62 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0253
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No