Information card for entry 4086320

Structure parameters

• Formula: C40 H59 Cr N O2
• Calculated formula: C40 H59 Cr N O2
• SMILES: [Cr](OC(c1ccccc1)(C(C)(C)C)C(C)(C)C)(OC(C(C)(C)C)(c1ccccc1)C(C)(C)C)=Nc1c(cccc1CC)CC
• Title of publication: Catalytic Formation of Asymmetric Carbodiimides at Mononuclear Chromium(II/IV) Bis(alkoxide) Complexes
• Authors of publication: Yousif, Maryam; Tjapkes, Daniel J.; Lord, Richard L.; Groysman, Stanislav
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5119
• a: 38.98 ± 0.003 Å
• b: 7.9005 ± 0.0005 Å
• c: 23.3612 ± 0.0014 Å
• α: 90°
• β: 94.504 ± 0.002°
• γ: 90°
• Cell volume: 7172.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No