Information card for entry 1542273

Structure parameters

• Formula: C20 H36 Cr N4 O
• Calculated formula: C20 H36 Cr N4 O
• SMILES: [Cr](N(C(C)C)C(C)C)(N(C(=O)C)c1ccccc1)(N(C(C)C)C(C)C)#N
• Title of publication: A complex with nitrogen single, double, and triple bonds to the same chromium atom: synthesis, structure, and reactivity
• Authors of publication: Beaumier, Evan P.; Billow, Brennan S.; Singh, Amrendra K.; Biros, Shannon M.; Odom, Aaron L.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2532
• a: 16.6334 ± 0.0014 Å
• b: 14.8352 ± 0.0012 Å
• c: 18.1191 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4471.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No