Information card for entry 4023336

Structure parameters

• Formula: C60 H42
• Calculated formula: C60 H42
• SMILES: c1(ccc2ccc3cccc4ccc1c2c34)C#Cc1cc(ccc1C#CC#Cc1ccc(cc1C#Cc1ccc2ccc3cccc4ccc1c2c34)C(C)(C)C)C(C)(C)C
• Title of publication: Conformational Isomers from Rotation of Diacetylenic Bond in an Ethynylpyrene-Substituted Molecular Hinge
• Authors of publication: Sethuraman Sankararaman; Gandikota Venkataramana; Babu Varghese
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2404 - 2407
• a: 11.1104 ± 0.0004 Å
• b: 12.9232 ± 0.0004 Å
• c: 15.1849 ± 0.0005 Å
• α: 80.639 ± 0.002°
• β: 70.439 ± 0.002°
• γ: 85.675 ± 0.002°
• Cell volume: 2026.57 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No