Information card for entry 1572851

Structure parameters

• Formula: C40 H54 N4 O2
• Calculated formula: C40 H54 N4 O2
• Title of publication: Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
• Authors of publication: Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 12.6958 ± 0.001 Å
• b: 17.2563 ± 0.0011 Å
• c: 18.327 ± 0.0013 Å
• α: 90°
• β: 107.659 ± 0.002°
• γ: 90°
• Cell volume: 3825.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1226
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No