Information card for entry 4082848

Structure parameters

• Formula: C30 H50 N2 Zr
• Calculated formula: C30 H50 N2 Zr
• SMILES: [Zr]123456789(C(=C1N(CC)CC)N(CC)CC)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
• 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: 10.2288 ± 0.0007 Å
• b: 11.7739 ± 0.0007 Å
• c: 14.2956 ± 0.0008 Å
• α: 90.487 ± 0.005°
• β: 110.835 ± 0.006°
• γ: 114.542 ± 0.006°
• Cell volume: 1438.78 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0219
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No