Information card for entry 4112016

Structure parameters

• Formula: C52 H50 B D16 O2 Sc
• Calculated formula: C52 H50 B D16 O2 Sc
• SMILES: [Sc]12345678([O]9C(C(C(C9([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O]9C(C(C(C9([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]18C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.4868 ± 0.0005 Å
• b: 21.575 ± 0.001 Å
• c: 18.957 ± 0.001 Å
• α: 90°
• β: 95.806 ± 0.001°
• γ: 90°
• Cell volume: 4267.1 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 ± 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 all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No