Information card for entry 4076606

Structure parameters

• Formula: C42 H52 N2 Ti3
• Calculated formula: C42 H52 N2 Ti3
• SMILES: [c]12([cH]3[c]4([c]56[cH]1[Ti]17892346([c]2([cH]1[cH]7[c]8([cH]92)C)C)[N]1=[N]([Ti]2346789%10([c]%115[c]6([cH]4[c]3([cH]2%11)C)C)[c]2([cH]%10[c]9([cH]8[cH]72)C)C)[Ti]234567891([cH]1[c]5([cH]4[c]3([cH]21)C)C)[c]1([cH]6[c]7([cH]8[cH]91)C)C)C)C
• 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: 12.412 ± 0.005 Å
• b: 15.159 ± 0.005 Å
• c: 18.483 ± 0.005 Å
• α: 90 ± 0°
• β: 93.559 ± 0.005°
• γ: 90 ± 0°
• Cell volume: 3471 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4079024
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No