Information card for entry 4346619

Structure parameters

• Formula: C24 H28 Cl2 N4 O Ti
• Calculated formula: C24 H28 Cl2 N4 O Ti
• SMILES: [Ti](Cl)(Cl)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.O1CCCC1
• 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: 14.7185 ± 0.0007 Å
• b: 9.2708 ± 0.0004 Å
• c: 17.9821 ± 0.0008 Å
• α: 90°
• β: 96.803 ± 0.003°
• γ: 90°
• Cell volume: 2436.42 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No