Information card for entry 7036228

Structure parameters

• Formula: C39 H51 N5 O14 S2 Ti
• Calculated formula: C39 H51 N5 O14 S2 Ti
• SMILES: [Ti]12345(OC(=O)c6[n]3c(C(=O)O1)ccc6)Oc1ccc(S(=O)(=O)N3CCOCC3)cc1C[N]4(CC[N]5(Cc1c(O2)ccc(S(=O)(=O)N2CCOCC2)c1)C)C.O=C(C)C.O=C(C)C
• Title of publication: Synthesis and X-ray structure analysis of cytotoxic heptacoordinate sulfonamide salan titanium(iv)-bis-chelates.
• Authors of publication: Zhao, Tiankun; Grützke, Martin; Götz, Kathrin H; Druzhenko, Tetiana; Huhn, Thomas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16475 - 16485
• a: 38.9176 ± 0.0016 Å
• b: 10.0754 ± 0.0005 Å
• c: 21.8768 ± 0.0008 Å
• α: 90°
• β: 93.133 ± 0.003°
• γ: 90°
• Cell volume: 8565.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No