Information card for entry 4082847

Structure parameters

• Formula: C34 H54 N2 Zr
• Calculated formula: C34 H54 N2 Zr
• SMILES: C1(=C([Zr]234567891([c]1([c]2([c]3([c]5([c]41C)C)C)C)C)[c]1([c]8([c]6([c]9([c]71C)C)C)C)C)N1CCC(C)CC1)N1CCC(C)CC1
• 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: 21.5996 ± 0.0009 Å
• b: 11.7559 ± 0.0003 Å
• c: 14.5295 ± 0.0006 Å
• α: 90°
• β: 121.651 ± 0.006°
• γ: 90°
• Cell volume: 3140.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No