Information card for entry 7710887

Structure parameters

• Formula: C51 H70 Cl4 N6 Ti
• Calculated formula: C51 H70 Cl4 N6 Ti
• SMILES: [Ti](Cl)(Cl)(N=C1N(C=CN1C12CC3CC(C1)CC(C2)C3)c1c(cccc1C(C)C)C(C)C)N=C1N(C=CN1C12CC3CC(C1)CC(C2)C3)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: Titanium complexes with unsymmetrically substituted imidazolin-2-iminato ligands.
• Authors of publication: Koneczny, Marvin; Erol, Arife Büsra; Mauduit, Marc; Eisen, Moris S.; Tamm, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 30
• Pages of publication: 11448 - 11456
• a: 16.9882 ± 0.0003 Å
• b: 18.0462 ± 0.0002 Å
• c: 18.3671 ± 0.0003 Å
• α: 90°
• β: 116.512 ± 0.002°
• γ: 90°
• Cell volume: 5038.71 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No