Information card for entry 4080439

Structure parameters

• Formula: C36 H54 Cr N4 O
• Calculated formula: C36.0004 H54.0008 Cr N4 O1.0001
• 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: 10.4254 ± 0.0004 Å
• b: 10.6281 ± 0.0004 Å
• c: 16.0874 ± 0.0006 Å
• α: 81.14 ± 0.002°
• β: 85.553 ± 0.002°
• γ: 88.504 ± 0.002°
• Cell volume: 1755.77 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No