Information card for entry 1515949

Structure parameters

• Formula: C28 H26 N2 O2 S2 Ti
• Calculated formula: C28 H26 N2 O2 S2 Ti
• SMILES: [cH]12[c]3([Ti]4567892([cH]1[cH]6[cH]38)(N=C=S)(N=C=S)[c]1([cH]4[cH]5[cH]7[cH]91)Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
• Title of publication: Pseudo-halide derivatives of titanocene: synthesis and cytotoxicity studies.
• Authors of publication: Claffey, James; Deally, Anthony; Gleeson, Brendan; Hogan, Megan; Méndez, Luis Miguel Menéndez; Müller-Bunz, Helge; Patil, Siddappa; Wallis, Denise; Tacke, Matthias
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2009
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 511 - 517
• a: 14.6085 ± 0.001 Å
• b: 7.9381 ± 0.0006 Å
• c: 21.7937 ± 0.0015 Å
• α: 90°
• β: 98.048 ± 0.001°
• γ: 90°
• Cell volume: 2502.4 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No