Information card for entry 8100776

Structure parameters

• Formula: C38 H24 B F15 O Ti
• Calculated formula: C38 H24 B F15 O Ti
• SMILES: O1[B](c2c(c(c(c(c2F)F)F)F)[F][Ti]23456789%101[c]1%11[cH]2[cH]3[c]4([c]51CCCC%11)CC[c]17[c]28[c]9([cH]%10[cH]61)CCCC2)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Crystal structure of [1,2-ethylene-1,1'-bis(η^5^-tetrahydroindenyl)] [hydroxytris(pentafluorophenyl)borato]titanium(III), C~38~H~24~BF~15~OTi
• Authors of publication: Spannenberg, Anke; Burlakov, V. V.; Arndt, Perdita; Baumann, W.; Shur, W. B.; Rosenthal, U.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 4
• Pages of publication: 546 - 548
• a: 8.584 ± 0.002 Å
• b: 17.976 ± 0.004 Å
• c: 21.964 ± 0.004 Å
• α: 90°
• β: 94.47 ± 0.03°
• γ: 90°
• Cell volume: 3378.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0795
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No