Information card for entry 7129130

Structure parameters

• Formula: C59 H75 Br0.47 Cl2.53 N4 O2
• Calculated formula: C59 H75 Br0.471 Cl2.529 N4 O2
• 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: 24.5239 ± 0.0007 Å
• b: 29.6444 ± 0.0009 Å
• c: 16.5867 ± 0.0005 Å
• α: 90°
• β: 95.752 ± 0.003°
• γ: 90°
• Cell volume: 11997.8 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No