Information card for entry 4073149

Structure parameters

• Formula: C53 H47 B F15 N2 O5 Ti2
• Calculated formula: C53 H47 B F15 N2 O5 Ti2
• SMILES: [Ti]123456(OCc7[n]2c(ccc7)CO1)(O[Ti]12789%10(OCc%11[n]2c(ccc%11)CO1)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)C
• Title of publication: Cationic Titanium Complexes Containing Alkoxide and Carboxylate Pincer Ligands; Noninnocent Role of the Anionic Moieties in Their Reactivity
• Authors of publication: Fandos, Rosa; Gallego, Beatriz; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Terreros, Pilar; Pastor, Cesar
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 2896
• a: 9.3403 ± 0.0009 Å
• b: 13.8911 ± 0.0013 Å
• c: 19.3631 ± 0.0019 Å
• α: 90°
• β: 92.535 ± 0.005°
• γ: 90°
• Cell volume: 2509.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No