Information card for entry 4116072

Structure parameters

• Formula: C34 H48 Ti
• Calculated formula: C34 H48 Ti
• Title of publication: Reactions of Hexatriynes with Permethyltitanocene and -zirconocene Complexes: First NMR Observation of a Metallocene Sliding along a Polyyne Chain
• Authors of publication: Paul-Michael Pellny; Vladimir V. Burlakov; Perdita Arndt; Wolfgang Baumann; Anke Spannenberg; Uwe Rosenthal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6317 - 6318
• a: 12.866 ± 0.003 Å
• b: 15.594 ± 0.003 Å
• c: 18.197 ± 0.004 Å
• α: 67.33 ± 0.03°
• β: 76.78 ± 0.03°
• γ: 73.38 ± 0.03°
• Cell volume: 3199 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.1203
• Goodness-of-fit parameter for all reflections: 0.879
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No