Information card for entry 4072992

Structure parameters

• Formula: C52 H92 N2 Si6 Ti2
• Calculated formula: C52 H92 N2 Si6 Ti2
• SMILES: [c]123[c]4([cH]5[c]6([Ti]789%10145([cH]1[c]7([cH]8[c]9([c]%101[Si](C)(C)C)[Si]3(C)C)C(C)(C)C)([N]#[N][Ti]1345789%10%11[c]%12([cH]1[c]3([cH]4[c]5%12[Si](C)(C)C)C(C)(C)C)[Si]([c]17[c]8([cH]9[c]%10([cH]%111)C(C)(C)C)[Si](C)(C)C)(C)C)[cH]26)C(C)(C)C)[Si](C)(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: 16.9449 ± 0.0009 Å
• b: 10.5645 ± 0.0004 Å
• c: 18.0529 ± 0.001 Å
• α: 90°
• β: 103.955 ± 0.002°
• γ: 90°
• Cell volume: 3136.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No