Information card for entry 4112010

Structure parameters

• Formula: C68 H70 B F4 Sc
• Calculated formula: C68 H70 B F4 Sc
• SMILES: [Sc]12345678([F]c9ccccc9)([F]c9ccccc9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Fc1ccccc1.Fc1ccccc1
• 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: 10.0041 ± 0.0005 Å
• b: 30.858 ± 0.002 Å
• c: 18.22 ± 0.001 Å
• α: 90°
• β: 103.678 ± 0.001°
• γ: 90°
• Cell volume: 5465.1 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No