Information card for entry 4076608

Structure parameters

• Formula: C36 H52 I0.04 N1.96 Ti2
• Calculated formula: C36 H52 I0.0428 N1.9572 Ti2
• 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: 20.7481 ± 0.0004 Å
• b: 9.7643 ± 0.0002 Å
• c: 16.3729 ± 0.0003 Å
• α: 90°
• β: 92.491 ± 0.001°
• γ: 90°
• Cell volume: 3313.86 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 4079026
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No