Information card for entry 1515948

Structure parameters

• Formula: C28 H26 N2 O4 Ti
• Calculated formula: C28 H26 N2 O4 Ti
• SMILES: N(=C=O)[Ti]12345678([c]9([cH]1[cH]2[cH]5[cH]79)Cc1ccc(OC)cc1)(N=C=O)[c]1([cH]3[cH]4[cH]6[cH]81)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: 25.394 ± 0.002 Å
• b: 7.3361 ± 0.0007 Å
• c: 6.313 ± 0.0006 Å
• α: 90°
• β: 98.11 ± 0.002°
• γ: 90°
• Cell volume: 1164.31 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No