Information card for entry 4344890

Structure parameters

• Formula: C13 H17 N O
• Calculated formula: C13 H17 N O
• SMILES: O=c1c(NC2CCCCC2)ccccc1
• Title of publication: Troponate/Aminotroponate Ruthenium-Arene Complexes: Synthesis, Structure, and Ligand-Tuned Mechanistic Pathway for Direct C-H Bond Arylation with Aryl Chlorides in Water.
• Authors of publication: Dwivedi, Ambikesh D.; Binnani, Chinky; Tyagi, Deepika; Rawat, Kuber S.; Li, Pei-Zhou; Zhao, Yanli; Mobin, Shaikh M.; Pathak, Biswarup; Singh, Sanjay K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 13
• Pages of publication: 6739 - 6749
• a: 12.1211 ± 0.0007 Å
• b: 8.561 ± 0.0005 Å
• c: 12.405 ± 0.0008 Å
• α: 90°
• β: 111.635 ± 0.007°
• γ: 90°
• Cell volume: 1196.57 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No