Information card for entry 4082964

Structure parameters

• Formula: C40 H46 Cl2 O8 Ti
• Calculated formula: C40 H46 Cl2 O8 Ti
• SMILES: [c]12([cH]3[Ti]4567891([cH]1[cH]9[c]4([cH]5[cH]61)C[C@@H]1[C@H]([C@H]4OC(O[C@H]4O1)(C)C)OCc1ccccc1)([cH]3[cH]7[cH]28)(Cl)Cl)C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]1OCc1ccccc1)(C)C
• Title of publication: Titanocene Dihalides and Ferrocenes Bearing a Pendant α-d-Xylofuranos-5-yl or α-d-Ribofuranos-5-yl Moiety. Synthesis, Characterization, and Cytotoxic Activity
• Authors of publication: Hodík, Tomáš; Lamač, Martin; Červenková Št’astná, Lucie; Karban, Jindřich; Koubková, Lucie; Hrstka, Roman; Císařová, Ivana; Pinkas, Jiří
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 2059
• a: 10.5322 ± 0.0011 Å
• b: 27.861 ± 0.002 Å
• c: 6.5319 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No