Information card for entry 4079025

Structure parameters

• Formula: C28 H36 Ti2
• Calculated formula: C28 H36 Ti2
• SMILES: [cH]12[cH]3[c]4([c]5([cH]1[Ti]167892345([cH]2[cH]1[c]6([c]7([cH]82)C)C)[c]12[cH]3[c]4([c]5([cH]1[Ti]16782345([H]9)[cH]2[cH]8[c]7([c]6([cH]12)C)C)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: 13.3103 ± 0.0004 Å
• b: 12.5477 ± 0.0004 Å
• c: 16.1143 ± 0.0005 Å
• α: 90°
• β: 100.141 ± 0.001°
• γ: 90°
• Cell volume: 2649.26 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No