Information card for entry 4080440

Structure parameters

• Formula: C41 H50 Cr N2
• Calculated formula: C41 H50 Cr N2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Cr]12(Cc3ccccc3)C[C]31C=CC=C[CH]2=3
• 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: 23.7036 ± 0.0013 Å
• b: 12.0562 ± 0.0007 Å
• c: 12.2266 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3494.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No