Information card for entry 4082843

Structure parameters

• Formula: C37 H53 N4 Zr
• Calculated formula: C37 H53 N4 Zr
• Title of publication: Titanocene and Zirconocene Complexes with Diaminoacetylenes: Formation of Unusual Metallacycles and Fulvene Complexes
• Authors of publication: Àrias, Òscar; Petrov, Alex R.; Bannenberg, Thomas; Altenburger, Kai; Arndt, Perdita; Jones, Peter G.; Rosenthal, Uwe; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1774
• a: 8.1846 ± 0.0007 Å
• b: 20.3198 ± 0.0016 Å
• c: 39.301 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6536.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No