Information card for entry 4038135

Structure parameters

• Formula: C61 H54 N4 O
• Calculated formula: C61 H48 N4 O
• Title of publication: Toward Soluble 5,10-Diheterotruxenes: Synthesis and Reactivity of 5,10-Dioxatruxenes, 5,10-Dithiatruxenes, and 5,10-Diazatruxenes.
• Authors of publication: Górski, Krzysztof; Mech-Piskorz, Justyna; Leśniewska, Barbara; Pietraszkiewicz, Oksana; Pietraszkiewicz, Marek
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4672 - 4681
• a: 28.0572 ± 0.0004 Å
• b: 28.0572 ± 0.0004 Å
• c: 5.2734 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4151.25 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No