Information card for entry 4112014

Structure parameters

• Formula: C56 H58 B F4 Ti
• Calculated formula: C56 H58 B F4 Ti
• SMILES: [Ti]123456789([F]c%10c([F]1)cccc%10)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Fc1c(F)cccc1
• Title of publication: Naked (C5Me5)2M Cations (M = Sc, Ti, and V) and Their Fluoroarene Complexes
• Authors of publication: Marco W. Bouwkamp; Peter H. M. Budzelaar; Jeroen Gercama; Isabel Del Hierro Morales; Jeanette de Wolf; Auke Meetsma; Sergei I. Troyanov; Jan H. Teuben; Bart Hessen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14310 - 14319
• a: 12.1741 ± 0.0006 Å
• b: 13.8252 ± 0.0007 Å
• c: 14.7794 ± 0.0007 Å
• α: 91.177 ± 0.001°
• β: 109.854 ± 0.001°
• γ: 93.221 ± 0.001°
• Cell volume: 2333.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No