Information card for entry 7028967

Structure parameters

• Formula: C12 H16 Cl N3
• Calculated formula: C12 H16 Cl N3
• SMILES: c1c[n+](nn1c1c(C)cc(C)cc1C)C.[Cl-]
• Title of publication: Synthesis and catalytic alcohol oxidation and ketone transfer hydrogenation activity of donor-functionalized mesoionic triazolylidene ruthenium(ii) complexes.
• Authors of publication: Delgado-Rebollo, Manuela; Canseco-Gonzalez, Daniel; Hollering, Manuela; Mueller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4462 - 4473
• a: 6.3174 ± 0.0002 Å
• b: 19.8791 ± 0.0006 Å
• c: 9.8572 ± 0.0003 Å
• α: 90°
• β: 91.123 ± 0.004°
• γ: 90°
• Cell volume: 1237.67 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No