Information card for entry 7129122

Structure parameters

• Formula: C31 H36 Cl N2 O3 Rh
• Calculated formula: C31 H36 Cl N2 O3 Rh
• SMILES: [Rh](C(c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C=O)(Cl)(C#[O])C#[O]
• Title of publication: Synthesis, structural characterization, and coordination chemistry of imidazole-based alkylidene ketenes.
• Authors of publication: Feuerstein, Wolfram; Varava, Paul; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 87
• Pages of publication: 11509 - 11512
• a: 10.32987 ± 0.00014 Å
• b: 14.773 ± 0.0002 Å
• c: 20.5303 ± 0.0003 Å
• α: 90°
• β: 99.0954 ± 0.0013°
• γ: 90°
• Cell volume: 3093.6 ± 0.08 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No