Information card for entry 7000680

Structure parameters

• Formula: C15 H22 Cl N3 Ti
• Calculated formula: C15 H22 Cl N3 Ti
• SMILES: [Ti]12345678(Cl)(N=C(N(C)C)N(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 13.595 ± 0.004 Å
• b: 15.297 ± 0.004 Å
• c: 15.395 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3201.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No