Information card for entry 4346559

Structure parameters

• Formula: C36 H51 Cl7 N4 O3 Ti
• Calculated formula: C36 H51 Cl7 N4 O3 Ti
• Title of publication: Rearrangement in a tripodal nitroxide ligand to modulate the reactivity of a Ti-F bond.
• Authors of publication: Boreen, Michael A.; Bogart, Justin A.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9588 - 9593
• a: 12.5613 ± 0.0005 Å
• b: 15.1062 ± 0.0005 Å
• c: 22.4107 ± 0.0008 Å
• α: 90°
• β: 100.378 ± 0.002°
• γ: 90°
• Cell volume: 4182.9 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No