Information card for entry 4328842

Structure parameters

• Formula: C43 H52 N4 Zr
• Calculated formula: C43 H52 N4 Zr
• SMILES: [Zr]123456(N=C7N(C=CN7c7c(cccc7C(C)C)C(C)C)c7c(cccc7C(C)C)C(C)C)(C7[CH]1=[CH]2[CH]3=[CH]4[CH]5=[CH]67)C#[N]c1c(cccc1C)C
• 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: 10.3414 ± 0.0004 Å
• b: 12.1335 ± 0.0004 Å
• c: 17.2704 ± 0.0006 Å
• α: 71.289 ± 0.003°
• β: 81.447 ± 0.003°
• γ: 69.055 ± 0.004°
• Cell volume: 1915.47 ± 0.13 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: 0.0289
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No