Information card for entry 4086319

Structure parameters

• Formula: C40 H61 Cr N O2
• Calculated formula: C40 H61 Cr N O2
• SMILES: [Cr](OC(C(C)(C)C)(c1ccccc1)C(C)(C)C)(OC(C(C)(C)C)(C(C)(C)C)c1ccccc1)=NC12CC3CC(CC(C3)C1)C2
• 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: 16.5562 ± 0.0012 Å
• b: 11.6116 ± 0.0008 Å
• c: 19.622 ± 0.0014 Å
• α: 90°
• β: 108.219 ± 0.003°
• γ: 90°
• Cell volume: 3583.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No