Information card for entry 2217697

Structure parameters

• Chemical name: Bis[N,N'-bis[(1<i>H</i>-pyrrol-2-yl)methylene]cyclohexane-1,2- diamine]titanium(IV) tetrahydrofuran solvate
• Formula: C36 H44 N8 O Ti
• Calculated formula: C36 H44 N8 O Ti
• SMILES: [Ti]123456(n7cccc7C=[N]1[C@H]1CCCC[C@@H]1[N]2=Cc1n3ccc1)n1cccc1C=[N]4[C@H]1CCCC[C@@H]1[N]5=Cc1n6ccc1.O1CCCC1.[Ti]123456(n7cccc7C=[N]1[C@@H]1CCCC[C@H]1[N]2=Cc1n3ccc1)n1cccc1C=[N]4[C@@H]1CCCC[C@H]1[N]5=Cc1n6ccc1.O1CCCC1
• Title of publication: Bis[<i>N</i>,<i>N</i>'-bis[(1<i>H</i>-pyrrol-2-yl)methylene]cyclohexane-1,2-diamine]titanium(IV) tetrahydrofuran solvate
• Authors of publication: Zhang, Xue-Qin; Xu, Bin; Li, Ya-Hong; Li, Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m437 - m437
• a: 15.7746 ± 0.0011 Å
• b: 8.7372 ± 0.0006 Å
• c: 23.5824 ± 0.0016 Å
• α: 90°
• β: 90.214 ± 0.001°
• γ: 90°
• Cell volume: 3250.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes