Information card for entry 4082844

Structure parameters

• Formula: C32 H50 N2 Ti
• Calculated formula: C32 H50 N2 Ti
• SMILES: [Ti]123456789(C(=C1N1CCCCC1)N1CCCCC1)([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: 9.5997 ± 0.0002 Å
• b: 29.1028 ± 0.0004 Å
• c: 10.6135 ± 0.0002 Å
• α: 90°
• β: 102.455 ± 0.002°
• γ: 90°
• Cell volume: 2895.4 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No