Information card for entry 4086624

Structure parameters

• Common name: 6a
• Formula: C50 H54 Zr
• Calculated formula: C50 H54 Zr
• Title of publication: Modular Synthesis of Diarylalkynes and Their Efficient Conversion into Luminescent Tetraarylbutadienes
• Authors of publication: Shynkaruk, Olena; Qi, Yanyu; Cottrell-Callbeck, Aiden; Torres Delgado, William; McDonald, Robert; Ferguson, Michael J.; He, Gang; Rivard, Eric
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 13
• Pages of publication: 2232
• a: 12.1953 ± 0.0002 Å
• b: 17.8804 ± 0.0003 Å
• c: 19.9108 ± 0.0003 Å
• α: 99.7859 ± 0.0007°
• β: 100.473 ± 0.0008°
• γ: 102.838 ± 0.0007°
• Cell volume: 4061.2 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No