Information card for entry 4072993

Structure parameters

• Formula: C90 H144 N8 Si4 Ti4
• Calculated formula: C90 H144 N8 Si4 Ti4
• SMILES: [Ti]123456789([N]#[N][Ti]%10%11%12%13%14%15%16%17%18([N]#N)[c]%19([Si]([c]%20%14[c]%15([c]%16([c]%17([c]%18%20C)C)C)C)(C)C)[cH]%10[cH]%11[c]%12([cH]%13%19)C(C)(C)C)([N]#N)[c]%10([Si]([c]%115[cH]6[cH]7[c]8([cH]9%11)C(C)(C)C)(C)C)[c]1([c]2([c]3([c]4%10C)C)C)C.[Ti]123456789([N]#[N][Ti]%10%11%12%13%14%15%16%17%18[c]%19([Si]([c]%20%14[c]%15([c]%16([c]%17([c]%18%20C)C)C)C)(C)C)[cH]%10[cH]%11[c]%12([cH]%13%19)C(C)(C)C)[c]%10([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[cH]1[c]2([cH]3[cH]4%10)C(C)(C)C.CCCCC.CCCCC
• 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: 14.2552 ± 0.0016 Å
• b: 14.3997 ± 0.0014 Å
• c: 24.33 ± 0.002 Å
• α: 92.874 ± 0.005°
• β: 96.817 ± 0.005°
• γ: 111.372 ± 0.004°
• Cell volume: 4594.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No