Information card for entry 4080441

Structure parameters

• Formula: C28 H28 Zr
• Calculated formula: C28 H28 Zr
• SMILES: C(c1ccccc1)[Zr](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Angular Distortions at Benzylic Carbons Due to Intramolecular Polarization-Induced Metal‒Arene Interactions: A Case Study with Open-Shell Chromium(II) NHC Complexes
• Authors of publication: Danopoulos, Andreas A.; Monakhov, Kirill Yu.; Robert, Vincent; Braunstein, Pierre; Pattacini, Roberto; Conde-Guadaño, Susana; Hanton, Martin; Tooze, Robert P.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1842
• a: 13.639 ± 0.003 Å
• b: 16.21 ± 0.003 Å
• c: 19.728 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4361.6 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No