Information card for entry 7700993

Structure parameters

• Formula: C66 H94 Cl2 N6 O6 Ti2
• Calculated formula: C66 H94 Cl2 N6 O6 Ti2
• Title of publication: A new bis-phenolate mesoionic carbene ligand for early transition metal chemistry.
• Authors of publication: Baltrun, Marc; Watt, Fabian A.; Schoch, Roland; Wölper, Christoph; Neuba, Adam G.; Hohloch, Stephan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 39
• Pages of publication: 14611 - 14625
• a: 37.21 ± 0.002 Å
• b: 16.6867 ± 0.0008 Å
• c: 27.017 ± 0.0016 Å
• α: 90°
• β: 108.543 ± 0.005°
• γ: 90°
• Cell volume: 15904.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No