Information card for entry 7115448

Structure parameters

• Formula: C27 H22
• Calculated formula: C27 H22
• SMILES: Cc1ccc(cc1)C(=C\C#Cc1ccc(cc1)C)\C#Cc1ccc(C)cc1
• Title of publication: A phosphine-mediated stereocontrolled synthesis of Z-enediynes by a vicinal dialkynylation of ethynylphosphonium salts
• Authors of publication: Kyle D. Reichl; Alexander T. Radosevich
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9302
• a: 18.887 ± 0.006 Å
• b: 14.683 ± 0.004 Å
• c: 7.344 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2507
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No