Information card for entry 4027454

Structure parameters

• Formula: C82 H50 O4
• Calculated formula: C82 H50 O4
• SMILES: c1(C#Cc2c3c(c(OC(=O)C)c4c2C2c5c(C4c4ccccc24)cccc5)C2c4c(C3c3ccccc23)cccc4)ccc(cc1)C#Cc1c2c(c(OC(=O)C)c3c1C1c4c(C3c3ccccc13)cccc4)C1c3c(C2c2ccccc12)cccc3
• Title of publication: Toward Crystalline Molecular Rotors with Linearly Conjugated Diethynyl-Phenylene Rotators and Pentiptycene Stators
• Authors of publication: Edgar Escalante-Sánchez; Braulio Rodríguez-Molina; Miguel A. Garcia-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7428 - 7434
• a: 9.5315 ± 0.001 Å
• b: 21.487 ± 0.002 Å
• c: 17.0652 ± 0.0019 Å
• α: 90°
• β: 101.999 ± 0.001°
• γ: 90°
• Cell volume: 3418.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.087
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No