Information card for entry 4080438

Structure parameters

• Formula: C33 H45 Cr O3
• Calculated formula: C33 H45 Cr O3
• 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: 17.1273 ± 0.0007 Å
• b: 20.6239 ± 0.0009 Å
• c: 8.1996 ± 0.0003 Å
• α: 90°
• β: 91.595 ± 0.002°
• γ: 90°
• Cell volume: 2895.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No