Information card for entry 4328841

Structure parameters

• Formula: C34 H43 N3 Zr
• Calculated formula: C34 H43 N3 Zr
• SMILES: [Zr]123456(N=C7N(C=CN7c7c(cccc7C(C)C)C(C)C)c7c(cccc7C(C)C)C(C)C)[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]2C17
• Title of publication: From a Cycloheptatrienylzirconium Allyl Complex to a Cycloheptatrienylzirconium Imidazolin-2-iminato "Pogo Stick" Complex with Imido-Type Reactivity
• Authors of publication: Andreas Glöckner; Thomas Bannenberg; Constantin G. Daniliuc; Peter G. Jones; Matthias Tamm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4368 - 4378
• a: 21.1024 ± 0.0005 Å
• b: 16.9179 ± 0.0004 Å
• c: 17.0954 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6103.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No