Information card for entry 4077347

Structure parameters

• Formula: C34 H21 B F15 Ti
• Calculated formula: C34 H21 B F15 Ti
• SMILES: [Ti]123456789%10([c]%11([B](c%12c(c(c(c(c%12F)F)F)F)[F]9)(c9c(c(c(c(c9F)F)F)F)F)c9c(c(c(c(c9F)F)F)F)[F]%10)[cH]1[cH]2[c]3([cH]4%11)C(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(C)C
• Title of publication: Synthesis and X-ray Crystal Structure Determination of New Zwitterionic Complexes of Titanocene
• Authors of publication: Burlakov, V. V.; Arndt, P.; Baumann, W.; Spannenberg, A.; Rosenthal, U.; Letov, A. V.; Lyssenko, K. A.; Korlyukov, A. A.; Strunkina, L. I.; Minacheva, M. Kh.; Shur, V. B.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 4072
• a: 14.007 ± 0.003 Å
• b: 11.252 ± 0.002 Å
• c: 20.389 ± 0.004 Å
• α: 90°
• β: 100.52 ± 0.03°
• γ: 90°
• Cell volume: 3159.4 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No