Information card for entry 1557042

Structure parameters

• Formula: C42 H44 N2 Ni O3
• Calculated formula: C42 H44 N2 Ni O3
• SMILES: [Ni](c1n(c([n+](c1)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
• 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: 10.35522 ± 0.00015 Å
• b: 11.18263 ± 0.00016 Å
• c: 16.4194 ± 0.0002 Å
• α: 100.307 ± 0.0012°
• β: 95.6535 ± 0.0012°
• γ: 99.0466 ± 0.0012°
• Cell volume: 1831.63 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No