Information card for entry 7006021

Structure parameters

• Formula: C16 H22 Br3 N Ti
• Calculated formula: C16 H22 Br3 N Ti
• SMILES: Br[Ti]12345678(Br)([cH]9[cH]1[cH]3[c]8([cH]59)C1CC[NH+](CC1)C)[cH]1[cH]6[cH]4[cH]7[cH]21.[Br-]
• 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: 13.1375 ± 0.0002 Å
• b: 6.6835 ± 0.0001 Å
• c: 21.3776 ± 0.0004 Å
• α: 90°
• β: 101.793 ± 0.001°
• γ: 90°
• Cell volume: 1837.43 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No