Information card for entry 4072990

Structure parameters

• Formula: C32 H44 N2 Ti2
• Calculated formula: C32 H44 N2 Ti2
• SMILES: [Ti]123456789([N]%10[Ti]%11%12%13%14%15%16%17%18([N]1=%10)([c]1([cH]%14[c]%13([cH]%12[c]%111C)C)C)[c]1([c]%15([cH]%16[c]%17([cH]%181)C)C)C)([c]1([cH]5[c]4([c]3([cH]21)C)C)C)[c]1([cH]6[c]7([cH]8[c]91C)C)C
• Title of publication: Bis(cyclopentadienyl) Titanium Dinitrogen Chemistry: Synthesis and Characterization of a Side-on Bound Haptomer
• Authors of publication: Hanna, Tamara E.; Bernskoetter, Wesley H.; Bouwkamp, Marco W.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 2431
• a: 34.2689 ± 0.0018 Å
• b: 8.7342 ± 0.0004 Å
• c: 20.3577 ± 0.0011 Å
• α: 90°
• β: 108.778 ± 0.002°
• γ: 90°
• Cell volume: 5769 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No