Information card for entry 7006023

Structure parameters

• Formula: C22 H38 Cl3 N Si2 Ti
• Calculated formula: C22 H38 Cl3 N Si2 Ti
• SMILES: [Ti]12345678(Cl)([cH]9[cH]1[cH]2[cH]3[c]49C1CC[NH+](C)CC1)(Cl)[cH]1[c]8([Si](C)(C)C)[cH]7[c]6([cH]51)[Si](C)(C)C.[Cl-]
• Title of publication: Functionalised cyclopentadienyl titanium compounds as potential anticancer drugs.
• Authors of publication: Allen, Olivia R.; Gott, Andrew L.; Hartley, John A.; Hartley, Janet M.; Knox, Richard J.; McGowan, Patrick C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 5082 - 5090
• a: 6.648 ± 0.001 Å
• b: 12.313 ± 0.003 Å
• c: 16.448 ± 0.003 Å
• α: 90°
• β: 99.44 ± 0.03°
• γ: 90°
• Cell volume: 1328.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No