Information card for entry 4112004

Structure parameters

• Formula: C44 H50 B Sc
• Calculated formula: C44 H50 B Sc
• SMILES: [Sc]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)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: 11.8975 ± 0.0008 Å
• b: 12.4108 ± 0.0008 Å
• c: 12.7617 ± 0.0008 Å
• α: 97.33 ± 0.001°
• β: 102.134 ± 0.001°
• γ: 104.13 ± 0.001°
• Cell volume: 1754.4 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No