Information card for entry 4346618

Structure parameters

• Formula: C29 H25 Cl2 N3 Ti
• Calculated formula: C29 H25 Cl2 N3 Ti
• SMILES: [Ti]1(Cl)(Cl)([n]2ccccc2)([n]2ccccc2)([n]2ccccc2)[C](#[C]1c1ccccc1)c1ccccc1
• Title of publication: Electronic Structure and Reactivity of a Well-Defined Mononuclear Complex of Ti(II).
• Authors of publication: Wijeratne, Gayan B.; Zolnhofer, Eva M.; Fortier, Skye; Grant, Lauren N.; Carroll, Patrick J.; Chen, Chun-Hsing; Meyer, Karsten; Krzystek, J.; Ozarowski, Andrew; Jackson, Timothy A.; Mindiola, Daniel J.; Telser, Joshua
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10380 - 10397
• a: 10.595 ± 0.0004 Å
• b: 8.1462 ± 0.0003 Å
• c: 30.0955 ± 0.001 Å
• α: 90°
• β: 95.564 ± 0.002°
• γ: 90°
• Cell volume: 2585.27 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No