Information card for entry 4328844

Structure parameters

• Formula: C43 H52 N4 O Zr
• Calculated formula: C43 H52 N4 O Zr
• SMILES: [Zr]1234567([N](=C8N(C=CN8c8c(cccc8C(C)C)C(C)C)c8c(cccc8C(C)C)C(C)C)C(=O)N1c1c(cccc1C)C)[CH]1=[CH]2C3[CH]4=[CH]5[CH]6=[CH]71
• 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: 11.1996 ± 0.0004 Å
• b: 22.2814 ± 0.0006 Å
• c: 15.2844 ± 0.0004 Å
• α: 90°
• β: 99.098 ± 0.004°
• γ: 90°
• Cell volume: 3766.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No