Information card for entry 8106077

Structure parameters

• Chemical name: Ester
• Formula: C24 H18 O8
• Calculated formula: C24 H18 O8
• Title of publication: Crystal structure of tetramethyl 5,5′-(buta-1,3-diyne-1,4-diyl)diisophthalate, C24H18O8
• Authors of publication: Lu, Xinhua; Hu, Jin; Zhu, Caixia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 143 - 144
• a: 3.993 ± 0.0007 Å
• b: 26.483 ± 0.005 Å
• c: 10.3307 ± 0.0019 Å
• α: 90°
• β: 98.136 ± 0.004°
• γ: 90°
• Cell volume: 1081.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 292.89 K
• Number of distinct elements: 3
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No