Information card for entry 4036465

Structure parameters

• Formula: C29 H18
• Calculated formula: C29 H18
• SMILES: Cc1cc2Cc3c4c5c6c7c(ccc6cc4)ccc4ccc(c3c2c(c1)C)c5c74
• Title of publication: Palladium-Catalyzed Reaction of Haloarenes with Diarylethynes: Synthesis, Structural Analysis, and Properties of Methylene-Bridged Arenes.
• Authors of publication: Lee, Che-Wei; Liu, En-Chih; Wu, Yao-Ting
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10446 - 10456
• a: 13.442 ± 0.002 Å
• b: 33.697 ± 0.006 Å
• c: 3.8454 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1741.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No