Information card for entry 4115249

Structure parameters

• Formula: C52 H66 B O2 Ti
• Calculated formula: C208 H259.104 B4 O8 Ti4
• Title of publication: Structure of the Decamethyl Titanocene Cation, a Metallocene with Two Agostic C-H Bonds, and Its Interaction with Fluorocarbons
• Authors of publication: Marco W. Bouwkamp; Jeanette de Wolf; Isabel del Hierro Morales; Jeroen Gercama; Auke Meetsma; Sergei I. Troyanov; Bart Hessen; Jan H. Teuben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 12956 - 12957
• a: 17.995 ± 0.002 Å
• b: 13.483 ± 0.001 Å
• c: 18.008 ± 0.002 Å
• α: 90°
• β: 90.06 ± 0.008°
• γ: 90°
• Cell volume: 4369.2 ± 0.8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No