Information card for entry 7126257

Structure parameters

• Formula: C60 H61 N5 O8
• Calculated formula: C60 H61 N5 O8
• Title of publication: First imidazole-fused carbaporphyrinoid and its conversion to a N-heterocyclic carbene precursor.
• Authors of publication: Ren, Demin; Koniarz, Sebastian; Li, Xiaofang; Chmielewski, Piotr J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 35
• Pages of publication: 4836 - 4839
• a: 8.9154 ± 0.0012 Å
• b: 9.9908 ± 0.0011 Å
• c: 14.3287 ± 0.0018 Å
• α: 98.926 ± 0.01°
• β: 91.79 ± 0.011°
• γ: 92.209 ± 0.01°
• Cell volume: 1259 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2519
• Weighted residual factors for all reflections included in the refinement: 0.2931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No