Information card for entry 7716045

Structure parameters

• Formula: C54 H56 Cl4 Zr2
• Calculated formula: C54 H56 Cl4 Zr2
• SMILES: [Zr]12345678(Cl)(Cl)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[cH]1[c]5([cH]6[c]27c(ccc[c]812)c1ccccc1/C=C\c1ccccc1c1ccc[c]23[c]41[Zr]1567892(Cl)(Cl)([cH]3[c]1([cH]45)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C)C
• Title of publication: Dinuclear group IV metal complexes based on a bis(indenyl)-(<i>E</i>/<i>Z</i>)-stilbene platform: a potential prototype of "photoswitchable" catalysts for olefin polymerization.
• Authors of publication: Romero, Nuria; Chavagnan, Thierry; Roisnel, Thierry; Welle, Alexandre; Kirillov, Evgueni; Carpentier, Jean-François
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9452 - 9466
• a: 9.0237 ± 0.0012 Å
• b: 13.1611 ± 0.0014 Å
• c: 39.397 ± 0.004 Å
• α: 90°
• β: 92.514 ± 0.003°
• γ: 90°
• Cell volume: 4674.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1154
• Residual factor for significantly intense reflections: 0.1098
• Weighted residual factors for significantly intense reflections: 0.2868
• Weighted residual factors for all reflections included in the refinement: 0.2907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No