Information card for entry 4076610

Structure parameters

• Formula: C50 H62 B O Ti
• Calculated formula: C49.996 H61.996 B O Ti
• Title of publication: Side-on Dinitrogen Complexes of Titanocenes with Disubstituted Cyclopentadienyl Ligands: Synthesis, Structure, and Spectroscopic Characterization
• Authors of publication: Semproni, Scott P.; Milsmann, Carsten; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3672
• a: 11.073 ± 0.005 Å
• b: 31.309 ± 0.005 Å
• c: 12.392 ± 0.005 Å
• α: 90°
• β: 96.143 ± 0.005°
• γ: 90°
• Cell volume: 4271 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4079028
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No