Information card for entry 4112005

Structure parameters

• Formula: C44 H30 B F20 Sc
• Calculated formula: C44 H30 B F20 Sc
• SMILES: [Sc]123456789([F]c%10c(F)c(c(F)c(F)c%10[F]1)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
• 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: 9.951 ± 0.001 Å
• b: 17.027 ± 0.002 Å
• c: 12.025 ± 0.001 Å
• α: 90°
• β: 93.335 ± 0.002°
• γ: 90°
• Cell volume: 2034 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No