Information card for entry 1557041

Structure parameters

• Formula: C40 H49 Br N2 O
• Calculated formula: C40 H49 Br N2 O
• SMILES: [Br-].OC.n1(c([n+](cc1)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: A crystalline C5-protonated 1,3-imidazol-4-ylidene.
• Authors of publication: Rottschäfer, Dennis; Glodde, Timo; Neumann, Beate; Stammler, Hans-Georg; Ghadwal, Rajendra S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 13
• Pages of publication: 2027 - 2030
• a: 11.1088 ± 0.0001 Å
• b: 21.1979 ± 0.0002 Å
• c: 15.9518 ± 0.0002 Å
• α: 90°
• β: 108.641 ± 0.001°
• γ: 90°
• Cell volume: 3559.32 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No