Information card for entry 4077349

Structure parameters

• Formula: C75 H50 B2 F30 O Ti2
• Calculated formula: C75 H49 B2 F30 O Ti2
• SMILES: [Ti]123456789(O[Ti]%10%11%12%13%14%15%16%17%18([c]%19([cH]%10[c]%11([cH]%12[cH]%13%19)C(C)C)[B](c%10c(c(c(c(c%10F)F)F)F)[F]%18)(c%10c(c(c(c(c%10F)F)F)F)F)c%10c(c(c(c(c%10F)F)F)F)F)[c]%10([cH]%14[cH]%15[cH]%16[cH]%17%10)C(C)C)([c]%10([cH]4[c]3([cH]2[cH]1%10)C(C)C)[B](c1c(c(c(c(c1F)F)F)F)[F]9)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[c]1([cH]5[cH]6[cH]7[cH]81)C(C)C.c1(ccccc1)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: 15.585 ± 0.003 Å
• b: 22.012 ± 0.004 Å
• c: 20.934 ± 0.004 Å
• α: 90°
• β: 105.59 ± 0.03°
• γ: 90°
• Cell volume: 6917 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No