Information card for entry 7000679

Structure parameters

• Formula: C15 H29 Cl N6 Ti
• Calculated formula: C15 H29 Cl N6 Ti
• SMILES: [Ti]1234(Cl)(N=C(N(C)C)N(C)C)(N=C(N(C)C)N(C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Synthesis and structures of titanium and yttrium complexes with N,N′-tetramethylguanidinate ligands: different reactivity of the M‒N bonds toward phenyl isocyanate
• Authors of publication: Zhang, Jie; Han, Fuyan; Han, Yanan; Chen, Zhenxia; Zhou, Xigeng
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 10
• Pages of publication: 1806 - 1811
• a: 8.225 ± 0.004 Å
• b: 14.125 ± 0.006 Å
• c: 16.19 ± 0.007 Å
• α: 90°
• β: 91.004 ± 0.007°
• γ: 90°
• Cell volume: 1880.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No