Information card for entry 1557044

Structure parameters

• Formula: C39 H44 N2
• Calculated formula: C39 H44 N2
• SMILES: N1(=C(N([C]C=1)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: 38.4682 ± 0.0004 Å
• b: 38.4682 ± 0.0004 Å
• c: 9.5772 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14172.4 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No